Wolf Gero Schmidt

Department Physik
Theoretische Materialphysik
Center for Optoelectronics and Photonics (CeOPP)
Sonderforschungsbereich Transregio 142
Paderborn Center for Parallel Computing (PC2)
Fakultät für Naturwissenschaften
w.g.schmidt@uni-paderborn.de
ID
468

343 Publications

Mark all

[343]
2023 | Journal Article | LibreCat-ID: 43827 | OA
Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation
A. Meier, S. Badalov, T. Biktagirov, W.G. Schmidt, R. Wilhelm, Chemistry – A European Journal 29 (2023) e202203541.
LibreCat | Files available | DOI | Download (ext.)
 
[342]
2023 | Journal Article | LibreCat-ID: 45764 | OA
Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT
S. Badalov, A. Bocchini, R. Wilhelm, A.L. Kozub, U. Gerstmann, W.G. Schmidt, Materials Research Express (n.d.).
LibreCat | Files available | DOI | Download (ext.)
 
[341]
2023 | Journal Article | LibreCat-ID: 47997 | OA
Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family
S. Neufeld, U. Gerstmann, L. Padberg, C. Eigner, G. Berth, C. Silberhorn, L.M. Eng, W.G. Schmidt, M. Rüsing, Crystals 13 (2023).
LibreCat | DOI | Download (ext.)
 
[340]
2023 | Journal Article | LibreCat-ID: 49634
Structural fingerprints in the reflectance anisotropy of AlInP(001)
I.A. Ruiz Alvarado, M.A. Zare Pour, T. Hannappel, W.G. Schmidt, Physical Review B 108 (2023).
LibreCat | DOI
 
[339]
2022 | Book Chapter | LibreCat-ID: 30288
Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, in: G. Corradi, L. Kovács (Eds.), New Trends in Lithium Niobate: From Bulk to Nanocrystals, MDPI, Basel, 2022, pp. 231–248.
LibreCat | DOI
 
[338]
2022 | Journal Article | LibreCat-ID: 37711
Bound polaron formation in lithium niobate from ab initio molecular dynamics
M. Krenz, U. Gerstmann, W.G. Schmidt, Applied Physics A 128 (2022) 480.
LibreCat | DOI
 
[337]
2022 | Journal Article | LibreCat-ID: 33484 | OA
DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking
L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359.
LibreCat | DOI | Download (ext.)
 
[336]
2022 | Journal Article | LibreCat-ID: 26627 | OA
Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4
S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 5 (2022).
LibreCat | Files available | DOI | WoS
 
[335]
2022 | Journal Article | LibreCat-ID: 37656
Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties
L.J. Glahn, I.A. Ruiz Alvarado, S. Neufeld, M.A. Zare Pour, A. Paszuk, D. Ostheimer, S. Shekarabi, O. Romanyuk, D.C. Moritz, J.P. Hofmann, W. Jaegermann, T. Hannappel, W.G. Schmidt, Physica Status Solidi (b) 259 (2022).
LibreCat | DOI
 
[334]
2022 | Journal Article | LibreCat-ID: 37710
Water/InP(001) from Density Functional Theory
I.A. Ruiz Alvarado, W.G. Schmidt, ACS Omega 7 (2022) 19355–19364.
LibreCat | DOI
 
[333]
2022 | Journal Article | LibreCat-ID: 37681
P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water
D.C. Moritz, I.A. Ruiz Alvarado, M.A. Zare Pour, A. Paszuk, T. Frieß, E. Runge, J.P. Hofmann, T. Hannappel, W.G. Schmidt, W. Jaegermann, ACS Applied Materials & Interfaces 14 (2022) 47255–47261.
LibreCat | DOI
 
[332]
2022 | Journal Article | LibreCat-ID: 37714
Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen
M. Karmo, I.A. Ruiz Alvarado, W.G. Schmidt, E. Runge, ACS Omega 7 (2022) 5064–5068.
LibreCat | DOI
 
[331]
2022 | Journal Article | LibreCat-ID: 37713
Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN
F.F. Murzakhanov, G.V. Mamin, S.B. Orlinskii, U. Gerstmann, W.G. Schmidt, T. Biktagirov, I. Aharonovich, A. Gottscholl, A. Sperlich, V. Dyakonov, V.A. Soltamov, Nano Letters 22 (2022) 2718–2724.
LibreCat | DOI
 
[330]
2022 | Journal Article | LibreCat-ID: 33965 | OA
Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory
A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, W.G. Schmidt, Phys. Rev. Materials 6 (2022) 105401.
LibreCat | Files available | DOI | Download (ext.)
 
[329]
2022 | Journal Article | LibreCat-ID: 31254
Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT
A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118.
LibreCat | DOI
 
[328]
2022 | Journal Article | LibreCat-ID: 44088 | OA
A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 12 (2022).
LibreCat | Files available | DOI | WoS
 
[327]
2021 | Journal Article | LibreCat-ID: 29747
Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC
H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W.G. Schmidt, T. Biktagirov, Nano Letters 21 (2021) 8119–8125.
LibreCat | DOI
 
[326]
2021 | Journal Article | LibreCat-ID: 40250
Adatom mediated adsorption of N‐heterocyclic carbenes on Cu(111) and Au(111)
M. Jain, U. Gerstmann, W.G. Schmidt, H. Aldahhak, Journal of Computational Chemistry 43 (2021) 413–420.
LibreCat | DOI
 
[325]
2021 | Journal Article | LibreCat-ID: 21946 | OA
Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 11 (2021) 542.
LibreCat | Files available | DOI | WoS
 
[324]
2021 | Journal Article | LibreCat-ID: 22010
Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy
H. Aldahhak, C. Hogan, S. Lindner, S. Appelfeller, H. Eisele, W.G. Schmidt, M. Dähne, U. Gerstmann, M. Franz, Physical Review B 103 (2021) 035303.
LibreCat | DOI
 
[323]
2021 | Journal Article | LibreCat-ID: 22310
Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory
S. Neufeld, A. Bocchini, W.G. Schmidt, Physical Review Materials (2021).
LibreCat | DOI
 
[322]
2021 | Journal Article | LibreCat-ID: 22008
Surface localized phonon modes at the Si(553)-Au nanowire system
J. Plaickner, E. Speiser, C. Braun, W.G. Schmidt, N. Esser, S. Sanna, Physical Review B (2021).
LibreCat | DOI
 
[321]
2021 | Journal Article | LibreCat-ID: 40244
GaInP/AlInP(001) Interfaces from Density Functional Theory
L. Meier, W.G. Schmidt, Physica Status Solidi (b) 259 (2021).
LibreCat | DOI
 
[320]
2021 | Journal Article | LibreCat-ID: 22009
InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory
I.A. Ruiz Alvarado, M. Karmo, E. Runge, W.G. Schmidt, ACS Omega (2021) 6297–6304.
LibreCat | DOI
 
[319]
2021 | Journal Article | LibreCat-ID: 24975
Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon
M. Franz, S. Chandola, M. Koy, R. Zielinski, H. Aldahhak, M. Das, M. Freitag, U. Gerstmann, D. Liebig, A.K. Hoffmann, M. Rosin, W.G. Schmidt, C. Hogan, F. Glorius, N. Esser, M. Dähne, Nature Chemistry (2021) 828–835.
LibreCat | DOI
 
[318]
2021 | Journal Article | LibreCat-ID: 23418 | OA
Polaronic enhancement of second-harmonic generation in lithium niobate
A.L. Kozub, A. Schindlmayr, U. Gerstmann, W.G. Schmidt, Physical Review B 104 (2021) 174110.
LibreCat | Files available | DOI | WoS | arXiv
 
[317]
2020 | Journal Article | LibreCat-ID: 40233
Band Alignment at Ga x In 1– x P/Al y In 1– y P Alloy Interfaces from Hybrid Density Functional Theory Calculations
L. Meier, C. Braun, T. Hannappel, W.G. Schmidt, Physica Status Solidi (b) 258 (2020).
LibreCat | DOI
 
[316]
2020 | Journal Article | LibreCat-ID: 17067
Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures
E. Speiser, N. Esser, B. Halbig, J. Geurts, W.G. Schmidt, S. Sanna, Surface Science Reports 75 (2020).
LibreCat | DOI
 
[315]
2020 | Journal Article | LibreCat-ID: 19190 | OA
Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations
F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).
LibreCat | Files available | DOI | WoS
 
[314]
2020 | Journal Article | LibreCat-ID: 29744
A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide
M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W.G. Schmidt, R. Wilhelm, RSC Advances 10 (2020) 42930–42937.
LibreCat | DOI
 
[313]
2020 | Journal Article | LibreCat-ID: 17066
Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures
H. Aldahhak, P. Powroźnik, P. Pander, W. Jakubik, F.B. Dias, W.G. Schmidt, U. Gerstmann, M. Krzywiecki, The Journal of Physical Chemistry C (2020) 6090–6102.
LibreCat | DOI
 
[312]
2020 | Journal Article | LibreCat-ID: 17068
Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces
C. Braun, S. Neufeld, U. Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, W.G. Schmidt, Physical Review Letters 124 (2020).
LibreCat | DOI
 
[311]
2020 | Journal Article | LibreCat-ID: 17069
Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).
LibreCat | DOI
 
[310]
2020 | Journal Article | LibreCat-ID: 19194
Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research (2020).
LibreCat | DOI
 
[309]
2020 | Journal Article | LibreCat-ID: 19193
Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon
J. Niederhausen, R.W. MacQueen, K. Lips, H. Aldahhak, W.G. Schmidt, U. Gerstmann, Langmuir (2020) 9099–9113.
LibreCat | DOI
 
[308]
2020 | Journal Article | LibreCat-ID: 19654
Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory
M. Krenz, U. Gerstmann, W.G. Schmidt, ACS Omega (2020) 24057–24063.
LibreCat | DOI
 
[307]
2020 | Journal Article | LibreCat-ID: 17070
Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework
M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521.
LibreCat | DOI
 
[306]
2020 | Journal Article | LibreCat-ID: 19189 | OA
Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory
S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.
LibreCat | Files available | DOI | Download (ext.)
 
[305]
2020 | Journal Article | LibreCat-ID: 20682
Understanding gray track formation in KTP: Ti^3+ centers studied from first principles
A. Bocchini, C. Eigner, C. Silberhorn, W.G. Schmidt, U. Gerstmann, Phys. Rev. Materials 4 (2020) 124402.
LibreCat | DOI
 
[304]
2019 | Journal Article | LibreCat-ID: 10014 | OA
Quasiparticle and excitonic effects in the optical response of KNbO3
F. Schmidt, A. Riefer, W.G. Schmidt, A. Schindlmayr, M. Imlau, F. Dobener, N. Mengel, S. Chatterjee, S. Sanna, Physical Review Materials 3 (2019).
LibreCat | Files available | DOI | WoS
 
[303]
2019 | Journal Article | LibreCat-ID: 29746
Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy
C.W. Nicholson, M. Puppin, A. Lücke, U. Gerstmann, M. Krenz, W.G. Schmidt, L. Rettig, R. Ernstorfer, M. Wolf, Physical Review B 99 (2019).
LibreCat | DOI
 
[302]
2019 | Journal Article | LibreCat-ID: 10015
Water Splitting Reaction at Polar Lithium Niobate Surfaces
C. Dues, W.G. Schmidt, S. Sanna, ACS Omega (2019) 3850–3859.
LibreCat | DOI
 
[301]
2019 | Journal Article | LibreCat-ID: 13365 | OA
Potassium titanyl phosphate (KTP) quasiparticle energies and optical response
S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 2 (2019) 045003.
LibreCat | Files available | DOI | WoS
 
[300]
2019 | Journal Article | LibreCat-ID: 13429 | OA
Oxygen and potassium vacancies in KTP calculated from first principles
A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter 31 (2019) 385401.
LibreCat | DOI | Download (ext.)
 
[299]
2018 | Journal Article | LibreCat-ID: 13407
Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex
M. Naumova, D. Khakhulin, M. Rebarz, M. Rohrmüller, B. Dicke, M. Biednov, A. Britz, S. Espinoza, B. Grimm-Lebsanft, M. Kloz, N. Kretzschmar, A. Neuba, J. Ortmeyer, R. Schoch, J. Andreasson, M. Bauer, C. Bressler, W.G. Schmidt, G. Henkel, M. Rübhausen, Physical Chemistry Chemical Physics (2018) 6274–6286.
LibreCat | DOI
 
[298]
2018 | Journal Article | LibreCat-ID: 13409
Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review B 97 (2018).
LibreCat | DOI
 
[297]
2018 | Journal Article | LibreCat-ID: 13410 | OA
Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 2 (2018).
LibreCat | Files available | DOI | WoS
 
[296]
2018 | Journal Article | LibreCat-ID: 13411
Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction
B. Halbig, M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, N. Esser, M. Krenz, S. Neufeld, W.G. Schmidt, S. Sanna, Physical Review B 97 (2018).
LibreCat | DOI
 
[295]
2018 | Journal Article | LibreCat-ID: 13413
Temperature stabilizes rough Au/Ge(001) surface reconstructions
K. Seino, S. Sanna, W.G. Schmidt, Surface Science 667 (2018) 101–104.
LibreCat | DOI
 
[294]
2018 | Journal Article | LibreCat-ID: 13430
Probing quasi-one-dimensional band structures by plasmon spectroscopy
T. Lichtenstein, Z. Mamiyev, C. Braun, S. Sanna, W.G. Schmidt, C. Tegenkamp, H. Pfnür, Physical Review B 97 (2018).
LibreCat | DOI
 
[293]
2018 | Journal Article | LibreCat-ID: 10013
Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition
C.W. Nicholson, A. Lücke, W.G. Schmidt, M. Puppin, L. Rettig, R. Ernstorfer, M. Wolf, Science (2018) 821–825.
LibreCat | DOI
 
[292]
2018 | Journal Article | LibreCat-ID: 10016
Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis
M. Paszkiewicz, T. Biktagirov, H. Aldahhak, F. Allegretti, E. Rauls, W. Schöfberger, W.G. Schmidt, J.V. Barth, U. Gerstmann, F. Klappenberger, The Journal of Physical Chemistry Letters (2018) 6412–6420.
LibreCat | DOI
 
[291]
2018 | Journal Article | LibreCat-ID: 10019
Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)
H. Aldahhak, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A.C. Papageorgiou, Y.-Q. Zhang, L. Zhang, T. Lin, T. Paintner, R. Koch, W.G. Schmidt, J.V. Barth, W. Schöfberger, S. Müllegger, F. Klappenberger, U. Gerstmann, Chemistry - A European Journal (2018) 6787–6797.
LibreCat | DOI
 
[290]
2018 | Journal Article | LibreCat-ID: 17065
Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution
N. Esser, W.G. Schmidt, Physica Status Solidi (b) (2018).
LibreCat | DOI
 
[289]
2018 | Journal Article | LibreCat-ID: 10018
Signatures of transient Wannier-Stark localization in bulk gallium arsenide
C. Schmidt, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, D. Berghoff, T. Meier, W.G. Schmidt, C. Reichl, W. Wegscheider, D. Brida, A. Leitenstorfer, Nature Communications 9 (2018).
LibreCat | DOI
 
[288]
2018 | Journal Article | LibreCat-ID: 13405
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716.
LibreCat | DOI
 
[287]
2018 | Journal Article | LibreCat-ID: 13406
Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation
Z. Mamiyev, T. Lichtenstein, C. Tegenkamp, C. Braun, W.G. Schmidt, S. Sanna, H. Pfnür, Physical Review Materials 2 (2018).
LibreCat | DOI
 
[286]
2018 | Journal Article | LibreCat-ID: 13403
Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC
T. Biktagirov, W.G. Schmidt, U. Gerstmann, B. Yavkin, S. Orlinskii, P. Baranov, V. Dyakonov, V. Soltamov, Physical Review B 98 (2018).
LibreCat | DOI
 
[285]
2018 | Journal Article | LibreCat-ID: 13404
Spin pairing versus spin chains at Si(553)-Au surfaces
C. Braun, U. Gerstmann, W.G. Schmidt, Physical Review B 98 (2018).
LibreCat | DOI
 
[284]
2018 | Journal Article | LibreCat-ID: 4769
Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism
M. Rüsing, S. Neufeld, J. Brockmeier, C. Eigner, P. Mackwitz, K. Spychala, C. Silberhorn, W.G. Schmidt, G. Berth, A. Zrenner, S. Sanna, Physical Review Materials 2 (2018).
LibreCat | DOI
 
[283]
2017 | Journal Article | LibreCat-ID: 7481
Zn–VI quasiparticle gaps and optical spectra from many-body calculations
A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C. Meier, W.G. Schmidt, Journal of Physics: Condensed Matter 29 (2017).
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[282]
2017 | Journal Article | LibreCat-ID: 13412
New pyridinium based ionic dyes for the hydrogen evolution reaction
D.D. Konieczna, H. Biller, M. Witte, W.G. Schmidt, A. Neuba, R. Wilhelm, Tetrahedron (2017) 142–149.
LibreCat | DOI
 
[281]
2017 | Journal Article | LibreCat-ID: 13414
Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides
A. Riefer, W.G. Schmidt, Physical Review B 96 (2017).
LibreCat | DOI
 
[280]
2017 | Journal Article | LibreCat-ID: 13415
Si(775)-Au atomic chains: Geometry, optical properties, and spin order
C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical Review Materials 1 (2017).
LibreCat | DOI
 
[279]
2017 | Journal Article | LibreCat-ID: 13416 | OA
Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).
LibreCat | Files available | DOI | WoS
 
[278]
2017 | Journal Article | LibreCat-ID: 13417
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.
LibreCat | DOI
 
[277]
2017 | Journal Article | LibreCat-ID: 13418
LiNbO3 surfaces from a microscopic perspective
S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).
LibreCat | DOI
 
[276]
2017 | Journal Article | LibreCat-ID: 13419
Optically excited structural transition in atomic wires on surfaces at the quantum limit
T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen, M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt, Nature 544 (2017) 207–211.
LibreCat | DOI
 
[275]
2017 | Journal Article | LibreCat-ID: 13420
Current density analysis of electron transport through molecular wires in open quantum systems
D. Nozaki, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 1685–1692.
LibreCat | DOI
 
[274]
2017 | Journal Article | LibreCat-ID: 13422
[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761.
LibreCat | DOI
 
[273]
2017 | Journal Article | LibreCat-ID: 13423
On-Surface Site-Selective Cyclization of Corrole Radicals
S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.
LibreCat | DOI
 
[272]
2017 | Journal Article | LibreCat-ID: 13424
X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization
H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.
LibreCat | DOI
 
[271]
2017 | Journal Article | LibreCat-ID: 13425
Electron paramagnetic resonance calculations for hydrogenated Si surfaces
M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).
LibreCat | DOI
 
[270]
2017 | Journal Article | LibreCat-ID: 13426
Tuning the conductivity along atomic chains by selective chemisorption
F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017).
LibreCat | DOI
 
[269]
2017 | Journal Article | LibreCat-ID: 13427
Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing
D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters (2017) 727–732.
LibreCat | DOI
 
[268]
2017 | Journal Article | LibreCat-ID: 10020
Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites
M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B (2017).
LibreCat | DOI
 
[267]
2017 | Journal Article | LibreCat-ID: 10021 | OA
Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).
LibreCat | Files available | DOI | WoS
 
[266]
2017 | Journal Article | LibreCat-ID: 10023 | OA
Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory
F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).
LibreCat | Files available | DOI | WoS
 
[265]
2016 | Journal Article | LibreCat-ID: 13458
Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations
M. Liebhaber, B. Halbig, U. Bass, J. Geurts, S. Neufeld, S. Sanna, W.G. Schmidt, E. Speiser, J. Räthel, S. Chandola, N. Esser, Physical Review B 94 (2016).
LibreCat | DOI
 
[264]
2016 | Journal Article | LibreCat-ID: 10024 | OA
LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).
LibreCat | Files available | DOI | WoS
 
[263]
2016 | Journal Article | LibreCat-ID: 10025
LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles
M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689.
LibreCat | Files available | DOI | WoS
 
[262]
2016 | Journal Article | LibreCat-ID: 13475
Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111)
F. Timmer, R. Oelke, C. Dues, S. Sanna, W.G. Schmidt, M. Franz, S. Appelfeller, M. Dähne, J. Wollschläger, Physical Review B 94 (2016).
LibreCat | DOI
 
[261]
2016 | Journal Article | LibreCat-ID: 13476
Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State
N.J. Vollmers, P. Müller, A. Hoffmann, S. Herres-Pawlis, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, M. Bauer, Inorganic Chemistry 55 (2016) 11694–11706.
LibreCat | DOI
 
[260]
2016 | Journal Article | LibreCat-ID: 13477
Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2
M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard, A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 37 (2016) 2181–2192.
LibreCat | DOI
 
[259]
2016 | Journal Article | LibreCat-ID: 13478
Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires
E. Speiser, N. Esser, S. Wippermann, W.G. Schmidt, Physical Review B 94 (2016).
LibreCat | DOI
 
[258]
2016 | Journal Article | LibreCat-ID: 13479
Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles
A. Lücke, F. Ortmann, M. Panhans, S. Sanna, E. Rauls, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry B 120 (2016) 5572–5580.
LibreCat | DOI
 
[257]
2016 | Journal Article | LibreCat-ID: 13480
Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces
A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W.G. Schmidt, M. Sokolowski, The Journal of Physical Chemistry C 10 (2016) 11926–11937.
LibreCat | DOI
 
[256]
2016 | Journal Article | LibreCat-ID: 13481
Grand canonical Peierls transition in In/Si(111)
E. Jeckelmann, S. Sanna, W.G. Schmidt, E. Speiser, N. Esser, Physical Review B 93 (2016).
LibreCat | DOI
 
[255]
2016 | Journal Article | LibreCat-ID: 13485
Rare-earth silicide thin films on the Si(111) surface
S. Sanna, C. Dues, W.G. Schmidt, F. Timmer, J. Wollschläger, M. Franz, S. Appelfeller, M. Dähne, Physical Review B 93 (2016).
LibreCat | DOI
 
[254]
2016 | Journal Article | LibreCat-ID: 13488
Atomic size effects studied by transport in single silicide nanowires
I. Miccoli, F. Edler, H. Pfnür, S. Appelfeller, M. Dähne, K. Holtgrewe, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B (2016).
LibreCat | DOI
 
[253]
2016 | Journal Article | LibreCat-ID: 13491
A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water
W. Schöfberger, F. Faschinger, S. Chattopadhyay, S. Bhakta, B. Mondal, J.A.A.W. Elemans, S. Müllegger, S. Tebi, R. Koch, F. Klappenberger, M. Paszkiewicz, J.V. Barth, E. Rauls, H. Aldahhak, W.G. Schmidt, A. Dey, Angewandte Chemie International Edition (2016) 2350–2355.
LibreCat | DOI
 
[252]
2016 | Journal Article | LibreCat-ID: 13492
Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)
S. Tebi, H. Aldahhak, G. Serrano, W. Schöfberger, E. Rauls, W.G. Schmidt, R. Koch, S. Müllegger, Nanotechnology 27 (2016).
LibreCat | DOI
 
[251]
2016 | Journal Article | LibreCat-ID: 13815
Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces
A. Paulheim, C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, H. Aldahhak, E. Rauls, W.G. Schmidt, Physical Chemistry Chemical Physics 18 (2016) 32891–32902.
LibreCat | DOI
 
[250]
2016 | Journal Article | LibreCat-ID: 13816
Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array
H.W. Yeom, D.M. Oh, S. Wippermann, W.G. Schmidt, ACS Nano 10 (2016) 810–814.
LibreCat | DOI
 
[249]
2016 | Journal Article | LibreCat-ID: 10026
Vibrational properties of LiNb1−xTaxO3 mixed crystals
M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W.G. Schmidt, A. Zrenner, H. Yu, Y. Wang, H. Zhang, Physical Review B (2016).
LibreCat | DOI
 
[248]
2015 | Journal Article | LibreCat-ID: 10027
GaNm-plane: Atomic structure, surface bands, and optical response
M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser, Physical Review B (2015).
LibreCat | DOI
 
[247]
2015 | Journal Article | LibreCat-ID: 10029
Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces
C. Braun, S. Sanna, W.G. Schmidt, The Journal of Physical Chemistry C (2015) 9342–9346.
LibreCat | DOI
 
[246]
2015 | Journal Article | LibreCat-ID: 10030
Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory
M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal of Physics: Condensed Matter 27 (2015).
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[245]
2015 | Journal Article | LibreCat-ID: 10031
Defect complexes in congruentLiNbO3and their optical signatures
Y. Li, W.G. Schmidt, S. Sanna, Physical Review B (2015).
LibreCat | DOI
 
[244]
2015 | Journal Article | LibreCat-ID: 10033
Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles
S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science (2015) 145–150.
LibreCat | DOI
 
[243]
2015 | Journal Article | LibreCat-ID: 13493
Mechanism for nuclear and electron spin excitation by radio frequency current
S. Müllegger, E. Rauls, U. Gerstmann, S. Tebi, G. Serrano, S. Wiespointner-Baumgarthuber, W.G. Schmidt, R. Koch, Physical Review B 92 (2015).
LibreCat | DOI
 
[242]
2015 | Journal Article | LibreCat-ID: 13494
Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces
H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science (2015) 278–281.
LibreCat | DOI
 
[241]
2015 | Journal Article | LibreCat-ID: 13495
Diindenoperylene adsorption on Cu(111) studied with density-functional theory
H. Aldahhak, E. Rauls, W.G. Schmidt, Surface Science (2015) 260–265.
LibreCat | DOI
 
[240]
2015 | Journal Article | LibreCat-ID: 13496
Interwire coupling forIn(4×1)/Si(111) probed by surface transport
F. Edler, I. Miccoli, S. Demuth, H. Pfnür, S. Wippermann, A. Lücke, W.G. Schmidt, C. Tegenkamp, Physical Review B 92 (2015).
LibreCat | DOI
 
[239]
2015 | Journal Article | LibreCat-ID: 13497
Water adsorbate influence on the Cu(110) surface optical response
A. Baghbanpourasl, W.G. Schmidt, M. Denk, C. Cobet, M. Hohage, P. Zeppenfeld, K. Hingerl, Surface Science 641 (2015) 231–236.
LibreCat | DOI
 
[238]
2015 | Journal Article | LibreCat-ID: 13498
The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†
M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, W.G. Schmidt, Journal of Computational Chemistry 36 (2015) 1672–1685.
LibreCat | DOI
 
[237]
2015 | Journal Article | LibreCat-ID: 13499
Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol
P. Thissen, E. Fuchs, K. Roodenko, T. Peixoto, B. Batchelor, D. Smith, W.G. Schmidt, Y. Chabal, The Journal of Physical Chemistry C 119 (2015) 16947–16953.
LibreCat | DOI
 
[236]
2015 | Journal Article | LibreCat-ID: 13500
Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT
A. Lücke, W.G. Schmidt, E. Rauls, F. Ortmann, U. Gerstmann, The Journal of Physical Chemistry B 119 (2015) 6481–6491.
LibreCat | DOI
 
[235]
2015 | Journal Article | LibreCat-ID: 13502
Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films
C. Klein, N.J. Vollmers, U. Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, C. Tegenkamp, P. Sutter, W.G. Schmidt, M. Horn-von Hoegen, Physical Review B 91 (2015).
LibreCat | DOI
 
[234]
2015 | Journal Article | LibreCat-ID: 13505
Structure formation in diindenoperylene thin films on copper(111)
H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W.G. Schmidt, E. Rauls, Physical Chemistry Chemical Physics 17 (2015) 8776–8783.
LibreCat | DOI
 
[233]
2015 | Journal Article | LibreCat-ID: 13506
Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals
A. Sanson, A. Zaltron, N. Argiolas, C. Sada, M. Bazzan, W.G. Schmidt, S. Sanna, Physical Review B 91 (2015).
LibreCat | DOI
 
[232]
2015 | Journal Article | LibreCat-ID: 13507
GaNm-plane: Atomic structure, surface bands, and optical response
M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser, Physical Review B 91 (2015).
LibreCat | DOI
 
[231]
2015 | Journal Article | LibreCat-ID: 13818
A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry
A. Neuba, M. Rohrmüller, R. Hölscher, W.G. Schmidt, G. Henkel, Inorganica Chimica Acta 430 (2015) 225–238.
LibreCat | DOI
 
[230]
2015 | Journal Article | LibreCat-ID: 4332
Raman scattering efficiency in LiTaO3 and LiNbO3 crystals
S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, W.G. Schmidt, Physical Review B 91 (2015).
LibreCat | DOI
 
[229]
2014 | Journal Article | LibreCat-ID: 10035
Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model
Y. Li, S. Sanna, W.G. Schmidt, The Journal of Chemical Physics (2014).
LibreCat | DOI
 
[228]
2014 | Journal Article | LibreCat-ID: 10036
Modeling LiNbO3 Surfaces at Ambient Conditions
R. Hölscher, W.G. Schmidt, S. Sanna, The Journal of Physical Chemistry C (2014) 10213–10220.
LibreCat | DOI
 
[227]
2014 | Journal Article | LibreCat-ID: 13508
Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface
Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 118 (2014) 29911–29918.
LibreCat | DOI
 
[226]
2014 | Journal Article | LibreCat-ID: 13509
Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations
D.M. Oh, S. Wippermann, W.G. Schmidt, H.W. Yeom, Physical Review B 90 (2014).
LibreCat | DOI
 
[225]
2014 | Journal Article | LibreCat-ID: 13510
Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II)
A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 35 (2014) 2146–2161.
LibreCat | DOI
 
[224]
2014 | Journal Article | LibreCat-ID: 13511
The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides
M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, W.G. Schmidt, Journal of Physics: Condensed Matter 26 (2014).
LibreCat | DOI
 
[223]
2014 | Journal Article | LibreCat-ID: 13512
Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001)
S. Sanna, W.G. Schmidt, P. Thissen, The Journal of Physical Chemistry C 118 (2014) 8007–8013.
LibreCat | DOI
 
[222]
2014 | Journal Article | LibreCat-ID: 13513
Rashba splitting and relativistic energy shifts in In/Si(111) nanowires
U. Gerstmann, N.J. Vollmers, A. Lücke, M. Babilon, W.G. Schmidt, Physical Review B 89 (2014).
LibreCat | DOI
 
[221]
2014 | Journal Article | LibreCat-ID: 13514
IntrinsicLiNbO3point defects from hybrid density functional calculations
Y. Li, W.G. Schmidt, S. Sanna, Physical Review B 89 (2014).
LibreCat | DOI
 
[220]
2014 | Journal Article | LibreCat-ID: 13515
Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge
S. Sanna, R. Hölscher, W.G. Schmidt, Applied Surface Science (2014) 70–78.
LibreCat | DOI
 
[219]
2014 | Journal Article | LibreCat-ID: 13516
Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory
S. Sanna, W.G. Schmidt, S. Rode, S. Klassen, A. Kühnle, Physical Review B 89 (2014).
LibreCat | DOI
 
[218]
2013 | Book Chapter | LibreCat-ID: 18475
Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations
A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, N.J. Vollmers, R. Hölscher, M. Witte, Y. Li, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, in: W.E. Nagel, D.H. Kröner, M.M. Resch (Eds.), High Performance Computing in Science and Engineering ‘13, Springer, Cham, 2013, pp. 93–104.
LibreCat | Files available | DOI | WoS
 
[217]
2013 | Journal Article | LibreCat-ID: 13517
Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†
A. Jesser, M. Rohrmüller, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 35 (2013) 1–17.
LibreCat | DOI
 
[216]
2013 | Journal Article | LibreCat-ID: 13518
Friggeet al.Reply:
T. Frigge, S. Wall, B. Krenzer, S. Wippermann, S. Sanna, F. Klasing, A. Hanisch-Blicharski, M. Kammler, W.G. Schmidt, M. Horn-von Hoegen, Physical Review Letters 111 (2013) 149602.
LibreCat | DOI
 
[215]
2013 | Journal Article | LibreCat-ID: 13521
Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces
S. Sanna, S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi, H. Yamada, W.G. Schmidt, A. Kühnle, Physical Review B 88 (2013).
LibreCat | DOI
 
[214]
2013 | Journal Article | LibreCat-ID: 13522
Adsorption of PTCDA on NaCl(100) and KCl(100)
H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science 617 (2013) 242–248.
LibreCat | DOI
 
[213]
2013 | Journal Article | LibreCat-ID: 13523
Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations
R.C. Longo, K. Cho, W.G. Schmidt, Y.J. Chabal, P. Thissen, Advanced Functional Materials 23 (2013) 3471–3477.
LibreCat | DOI
 
[212]
2013 | Journal Article | LibreCat-ID: 13525 | OA
Optical response of stoichiometric and congruent lithium niobate from first-principles calculations
A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).
LibreCat | Files available | DOI | WoS
 
[211]
2013 | Journal Article | LibreCat-ID: 13526
Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview
J. Eberhard, I. Stoll, R. Brockhinke, B. Neumann, H.-G. Stammler, A. Riefer, E. Rauls, W.G. Schmidt, J. Mattay, CrystEngComm 15 (2013).
LibreCat | DOI
 
[210]
2013 | Journal Article | LibreCat-ID: 13527
Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory
M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational Chemistry 34 (2013) 1035–1045.
LibreCat | DOI
 
[209]
2013 | Journal Article | LibreCat-ID: 13528
Atomic Structure of Interface States in Silicon Heterojunction Solar Cells
B.M. George, J. Behrends, A. Schnegg, T.F. Schulze, M. Fehr, L. Korte, B. Rech, K. Lips, M. Rohrmüller, E. Rauls, W.G. Schmidt, U. Gerstmann, Physical Review Letters 110 (2013).
LibreCat | DOI
 
[208]
2013 | Journal Article | LibreCat-ID: 13819
LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations
A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.
LibreCat | DOI
 
[207]
2013 | Journal Article | LibreCat-ID: 13520
Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals
S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, M. Rüsing, A. Widhalm, A. Zrenner, Ferroelectrics 447 (2013) 63–68.
LibreCat | DOI
 
[206]
2013 | Journal Article | LibreCat-ID: 13524
Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN
M. Landmann, E. Rauls, W.G. Schmidt, M. Röppischer, C. Cobet, N. Esser, T. Schupp, D.J. As, M. Feneberg, R. Goldhahn, Physical Review B 87 (2013).
LibreCat | DOI
 
[205]
2012 | Journal Article | LibreCat-ID: 13531
Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals
C. Schmidt, T. Breuer, S. Wippermann, W.G. Schmidt, G. Witte, The Journal of Physical Chemistry C 116 (2012) 24098–24106.
LibreCat | DOI
 
[204]
2012 | Journal Article | LibreCat-ID: 13534
Atomistic Picture of Charge Density Wave Formation at Surfaces
S. Wall, B. Krenzer, S. Wippermann, S. Sanna, F. Klasing, A. Hanisch-Blicharski, M. Kammler, W.G. Schmidt, M. Horn-von Hoegen, Physical Review Letters 109 (2012).
LibreCat | DOI
 
[203]
2012 | Journal Article | LibreCat-ID: 13535
Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics
S. Sanna, W.G. Schmidt, IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 59 (2012) 1925–1928.
LibreCat | DOI
 
[202]
2012 | Journal Article | LibreCat-ID: 13536
Linear and nonlinear optical response of LiNbO3 calculated from first principles
A. Riefer, S. Sanna, A.V. Gavrilenko, W.G. Schmidt, IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control 59 (2012) 1929–1933.
LibreCat | DOI
 
[201]
2012 | Journal Article | LibreCat-ID: 13538
Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces
A. Riefer, S. Sanna, W.G. Schmidt, Physical Review B 86 (2012).
LibreCat | DOI
 
[200]
2012 | Journal Article | LibreCat-ID: 13539
Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy
S. Rode, R. Hölscher, S. Sanna, S. Klassen, K. Kobayashi, H. Yamada, W.G. Schmidt, A. Kühnle, Physical Review B 86 (2012).
LibreCat | DOI
 
[199]
2012 | Journal Article | LibreCat-ID: 13541
Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2
M. Landmann, T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, W.G. Schmidt, Physical Review B 86 (2012).
LibreCat | DOI
 
[198]
2012 | Journal Article | LibreCat-ID: 13542
Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces
P. Thissen, T. Peixoto, R.C. Longo, W. Peng, W.G. Schmidt, K. Cho, Y.J. Chabal, Journal of the American Chemical Society 134 (2012) 8869–8874.
LibreCat | DOI
 
[197]
2012 | Journal Article | LibreCat-ID: 13543
Interplay between metal-free phthalocyanine molecules and Au(110) substrates
E. Rauls, W.G. Schmidt, T. Pertram, K. Wandelt, Surface Science 606 (2012) 1120–1125.
LibreCat | DOI
 
[196]
2012 | Journal Article | LibreCat-ID: 13545
The electronic structure and optical response of rutile, anatase and brookite TiO2
M. Landmann, E. Rauls, W.G. Schmidt, Journal of Physics: Condensed Matter 24 (2012).
LibreCat | DOI
 
[195]
2012 | Journal Article | LibreCat-ID: 13546
2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response
A. Riefer, E. Rauls, W.G. Schmidt, J. Eberhard, I. Stoll, J. Mattay, Physical Review B 85 (2012).
LibreCat | DOI
 
[194]
2012 | Journal Article | LibreCat-ID: 13548
pH-dependent structure and energetics of H2O/MgO(100)
P. Thissen, V. Thissen, S. Wippermann, Y.J. Chabal, G. Grundmeier, W.G. Schmidt, Surface Science 606 (2012) 902–907.
LibreCat | DOI
 
[193]
2012 | Journal Article | LibreCat-ID: 13560
Adsorption of OH and H at the LiNbO3(0001) surface
R. Hölscher, S. Sanna, W.G. Schmidt, Physica Status Solidi (C) 9 (2012) 1361–1365.
LibreCat | DOI
 
[192]
2012 | Journal Article | LibreCat-ID: 13820
In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition
W.G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N.J. Vollmers, U. Gerstmann, Physica Status Solidi (B) 249 (2012) 343–359.
LibreCat | DOI
 
[191]
2012 | Journal Article | LibreCat-ID: 4136
First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon
F. Zirkelbach, B. Stritzker, K. Nordlund, W.G. Schmidt, E. Rauls, J.K.N. Lindner, Physica Status Solidi (c) 9 (2012) 1968–1973.
LibreCat | Files available | DOI
 
[190]
2011 | Journal Article | LibreCat-ID: 13561
Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy
G. Berth, W. Hahn, V. Wiedemeier, A. Zrenner, S. Sanna, W.G. Schmidt, Ferroelectrics 420 (2011) 44–48.
LibreCat | DOI
 
[189]
2011 | Journal Article | LibreCat-ID: 13563
Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4×1)–(8×2) nanowire array
W.G. Schmidt, M. Babilon, C. Thierfelder, S. Sanna, S. Wippermann, Physical Review B 84 (2011).
LibreCat | DOI
 
[188]
2011 | Journal Article | LibreCat-ID: 13564
Group-VII point defects in ZnSe
L.S. dos Santos, W.G. Schmidt, E. Rauls, Physical Review B 84 (2011).
LibreCat | DOI
 
[187]
2011 | Journal Article | LibreCat-ID: 13565
Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System
S. Müllegger, W. Schöfberger, M. Rashidi, T. Lengauer, F. Klappenberger, K. Diller, K. Kara, J.V. Barth, E. Rauls, W.G. Schmidt, R. Koch, ACS Nano 5 (2011) 6480–6486.
LibreCat | DOI
 
[186]
2011 | Journal Article | LibreCat-ID: 13566
Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures
F. Hoehne, J. Lu, A.R. Stegner, M. Stutzmann, M.S. Brandt, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review Letters 106 (2011).
LibreCat | DOI
 
[185]
2011 | Journal Article | LibreCat-ID: 13567
Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors
A. Konopka, S. Greulich-Weber, V. Dierolf, H.X. Jiang, U. Gerstmann, E. Rauls, S. Sanna, W.G. Schmidt, Optical Materials 33 (2011) 1041–1044.
LibreCat | DOI
 
[184]
2011 | Journal Article | LibreCat-ID: 13568
Band offsets in cubic GaN/AlN superlattices
C. Mietze, M. Landmann, E. Rauls, H. Machhadani, S. Sakr, M. Tchernycheva, F.H. Julien, W.G. Schmidt, K. Lischka, D.J. As, Physical Review B 83 (2011).
LibreCat | DOI
 
[183]
2011 | Journal Article | LibreCat-ID: 13569
Driving forces for the adsorption of cyclopentene on InP(001)
P.P. Favero, A.C. Ferraz, W.G. Schmidt, R. Miotto, Surface Science 605 (2011) 824–830.
LibreCat | DOI
 
[182]
2011 | Journal Article | LibreCat-ID: 13570
Asymmetric saddling of single porphyrin molecules on Au(111)
S. Müllegger, M. Rashidi, T. Lengauer, E. Rauls, W.G. Schmidt, G. Knör, W. Schöfberger, R. Koch, Physical Review B 83 (2011).
LibreCat | DOI
 
[181]
2011 | Journal Article | LibreCat-ID: 13571
Methane adsorption on graphene from first principles including dispersion interaction
C. Thierfelder, M. Witte, S. Blankenburg, E. Rauls, W.G. Schmidt, Surface Science 605 (2011) 746–749.
LibreCat | DOI
 
[180]
2011 | Journal Article | LibreCat-ID: 13823
Vibrational properties of the LiNbO3 z-surfaces
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, W.G. Schmidt, IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 58 (2011) 1751–1756.
LibreCat | DOI
 
[179]
2011 | Journal Article | LibreCat-ID: 13824
Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon
F. Zirkelbach, B. Stritzker, K. Nordlund, J.K.N. Lindner, W.G. Schmidt, E. Rauls, Physical Review B 84 (2011).
LibreCat | DOI
 
[178]
2011 | Journal Article | LibreCat-ID: 13825
Barium titanate ground- and excited-state properties from first-principles calculations
S. Sanna, C. Thierfelder, S. Wippermann, T.P. Sinha, W.G. Schmidt, Physical Review B 83 (2011).
LibreCat | DOI
 
[177]
2011 | Journal Article | LibreCat-ID: 4543
Localised Phonon Modes at LiNbO3(0001) Surfaces
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, W.G. Schmidt, Ferroelectrics 419 (2011) 1–8.
LibreCat | DOI
 
[176]
2010 | Journal Article | LibreCat-ID: 13573
Do we know the band gap of lithium niobate?
C. Thierfelder, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physica Status Solidi C 7 (2010) 362–365.
LibreCat | Files available | DOI | WoS
 
[175]
2010 | Journal Article | LibreCat-ID: 13574
Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces
U. Gerstmann, M. Rohrmüller, F. Mauri, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 157–160.
LibreCat | DOI
 
[174]
2010 | Journal Article | LibreCat-ID: 13581
Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles
S. Wippermann, W.G. Schmidt, F. Bechstedt, S. Chandola, K. Hinrichs, M. Gensch, N. Esser, K. Fleischer, J.F. McGilp, Physica Status Solidi (C) 7 (2010) 133–136.
LibreCat | DOI
 
[173]
2010 | Journal Article | LibreCat-ID: 13656
Manganese-hydrogen complexes inGa1−xMnxN
C. Bihler, U. Gerstmann, M. Hoeb, T. Graf, M. Gjukic, W.G. Schmidt, M. Stutzmann, M.S. Brandt, Physical Review B 80 (2010).
LibreCat | DOI
 
[172]
2010 | Journal Article | LibreCat-ID: 13826
Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization
S. Blankenburg, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry Letters 1 (2010) 3266–3270.
LibreCat | DOI
 
[171]
2010 | Journal Article | LibreCat-ID: 13827
Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array
S. Wippermann, W.G. Schmidt, Physical Review Letters 105 (2010).
LibreCat | DOI
 
[170]
2010 | Journal Article | LibreCat-ID: 13828
Defects in carbon implanted silicon calculated by classical potentials and first-principles methods
F. Zirkelbach, B. Stritzker, K. Nordlund, J.K.N. Lindner, W.G. Schmidt, E. Rauls, Physical Review B 82 (2010).
LibreCat | DOI
 
[169]
2010 | Journal Article | LibreCat-ID: 13829
First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2)
A.V. Krivosheeva, S. Sanna, W.G. Schmidt, Computational Materials Science 49 (2010) 895–898.
LibreCat | DOI
 
[168]
2010 | Journal Article | LibreCat-ID: 13830
Understanding the cubic AlN growth plane from first principles
E. Rauls, J. Wiebe, W.G. Schmidt, Journal of Crystal Growth 312 (2010) 2892–2895.
LibreCat | DOI
 
[167]
2010 | Journal Article | LibreCat-ID: 13831
Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In studied by optical spectroscopy
E. Speiser, S. Chandola, K. Hinrichs, M. Gensch, C. Cobet, S. Wippermann, W.G. Schmidt, F. Bechstedt, W. Richter, K. Fleischer, J.F. McGilp, N. Esser, Physica Status Solidi (B) 247 (2010) 2033–2039.
LibreCat | DOI
 
[166]
2010 | Journal Article | LibreCat-ID: 13832
First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111)
C. Thierfelder, W.G. Schmidt, Physical Review B 82 (2010).
LibreCat | DOI
 
[165]
2010 | Journal Article | LibreCat-ID: 13833
Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory
S. Sanna, W.G. Schmidt, Physical Review B 81 (2010).
LibreCat | DOI
 
[164]
2010 | Journal Article | LibreCat-ID: 13834
GaN/LiNbO3 (0001) interface formation calculated from first-principles
S. Sanna, W.G. Schmidt, Applied Surface Science 256 (2010) 5740–5743.
LibreCat | DOI
 
[163]
2010 | Journal Article | LibreCat-ID: 13835
Magnetic characterization of conductance electrons in GaN
A. Scholle, S. Greulich-Weber, D.J. As, C. Mietze, N.T. Son, C. Hemmingsson, B. Monemar, E. Janzén, U. Gerstmann, S. Sanna, E. Rauls, W.G. Schmidt, Physica Status Solidi (B) 247 (2010) 1728–1731.
LibreCat | DOI
 
[162]
2010 | Journal Article | LibreCat-ID: 13836
Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111)
E. Rauls, S. Blankenburg, W.G. Schmidt, Physical Review B 81 (2010).
LibreCat | DOI
 
[161]
2010 | Journal Article | LibreCat-ID: 13837
Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC
A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Materials Science Forum 645–648 (2010) 403–406.
LibreCat | DOI
 
[160]
2010 | Journal Article | LibreCat-ID: 13838
GaN growth on LiNbO3 (0001) - a first-principles simulation
S. Sanna, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 2272–2274.
LibreCat | DOI
 
[159]
2010 | Journal Article | LibreCat-ID: 13839
Temperature dependent stability of self-assembled molecular rows
S. Blankenburg, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 415–417.
LibreCat | DOI
 
[158]
2010 | Journal Article | LibreCat-ID: 13841
The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 153–156.
LibreCat | DOI
 
[157]
2010 | Journal Article | LibreCat-ID: 13842
Ab initio investigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 145–148.
LibreCat | DOI
 
[156]
2010 | Journal Article | LibreCat-ID: 13843
Dissociative and molecular adsorption of water onα-Al2O3(0001)
S. Wippermann, W.G. Schmidt, P. Thissen, G. Grundmeier, Physica Status Solidi (C) 7 (2010) 137–140.
LibreCat | DOI
 
[155]
2009 | Journal Article | LibreCat-ID: 13576
The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) (2009) 153–156.
LibreCat | DOI
 
[154]
2009 | Journal Article | LibreCat-ID: 13577
The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) 7 (2009) 153–156.
LibreCat | DOI
 
[153]
2009 | Journal Article | LibreCat-ID: 13578
Ab initioinvestigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) (2009) 145–148.
LibreCat | DOI
 
[152]
2009 | Journal Article | LibreCat-ID: 13579
Ab initioinvestigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) 7 (2009) 145–148.
LibreCat | DOI
 
[151]
2009 | Journal Article | LibreCat-ID: 13580
Dissociative and molecular adsorption of water onα-Al2O3(0001)
S. Wippermann, W.G. Schmidt, P. Thissen, G. Grundmeier, Physica Status Solidi (C) 7 (2009) 137–140.
LibreCat | DOI
 
[150]
2009 | Journal Article | LibreCat-ID: 13583
Vacancy clusters created via room temperature irradiation in 6H-SiC
A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Physica B: Condensed Matter 404 (2009) 4742–4744.
LibreCat | DOI
 
[149]
2009 | Journal Article | LibreCat-ID: 13655
Water adsorption on the α-Al2O3(0001) surface
P. Thissen, G. Grundmeier, S. Wippermann, W.G. Schmidt, Physical Review B 80 (2009).
LibreCat | DOI
 
[148]
2009 | Journal Article | LibreCat-ID: 13657
Rare-earth defect pairs in GaN: LDA+U calculations
S. Sanna, W.G. Schmidt, T. Frauenheim, U. Gerstmann, Physical Review B 80 (2009).
LibreCat | DOI
 
[147]
2009 | Journal Article | LibreCat-ID: 13658
Adsorption structure of cyclopentene on InP(001)(2×4)
R. Passmann, P. Favero, W.G. Schmidt, R. Miotto, W. Braun, W. Richter, M. Kneissl, N. Esser, P. Vogt, Physical Review B 80 (2009).
LibreCat | DOI
 
[146]
2009 | Journal Article | LibreCat-ID: 13659
Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures
S. Blankenburg, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 113 (2009) 12653–12657.
LibreCat | DOI
 
[145]
2009 | Journal Article | LibreCat-ID: 13660
Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response
S. Chandola, K. Hinrichs, M. Gensch, N. Esser, S. Wippermann, W.G. Schmidt, F. Bechstedt, K. Fleischer, J.F. McGilp, Physical Review Letters 102 (2009).
LibreCat | DOI
 
[144]
2009 | Journal Article | LibreCat-ID: 13661
Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles
M. Landmann, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 113 (2009) 5690–5699.
LibreCat | DOI
 
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[343]
2023 | Journal Article | LibreCat-ID: 43827 | OA
Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation
A. Meier, S. Badalov, T. Biktagirov, W.G. Schmidt, R. Wilhelm, Chemistry – A European Journal 29 (2023) e202203541.
LibreCat | Files available | DOI | Download (ext.)
 
[342]
2023 | Journal Article | LibreCat-ID: 45764 | OA
Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT
S. Badalov, A. Bocchini, R. Wilhelm, A.L. Kozub, U. Gerstmann, W.G. Schmidt, Materials Research Express (n.d.).
LibreCat | Files available | DOI | Download (ext.)
 
[341]
2023 | Journal Article | LibreCat-ID: 47997 | OA
Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family
S. Neufeld, U. Gerstmann, L. Padberg, C. Eigner, G. Berth, C. Silberhorn, L.M. Eng, W.G. Schmidt, M. Rüsing, Crystals 13 (2023).
LibreCat | DOI | Download (ext.)
 
[340]
2023 | Journal Article | LibreCat-ID: 49634
Structural fingerprints in the reflectance anisotropy of AlInP(001)
I.A. Ruiz Alvarado, M.A. Zare Pour, T. Hannappel, W.G. Schmidt, Physical Review B 108 (2023).
LibreCat | DOI
 
[339]
2022 | Book Chapter | LibreCat-ID: 30288
Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, in: G. Corradi, L. Kovács (Eds.), New Trends in Lithium Niobate: From Bulk to Nanocrystals, MDPI, Basel, 2022, pp. 231–248.
LibreCat | DOI
 
[338]
2022 | Journal Article | LibreCat-ID: 37711
Bound polaron formation in lithium niobate from ab initio molecular dynamics
M. Krenz, U. Gerstmann, W.G. Schmidt, Applied Physics A 128 (2022) 480.
LibreCat | DOI
 
[337]
2022 | Journal Article | LibreCat-ID: 33484 | OA
DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking
L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359.
LibreCat | DOI | Download (ext.)
 
[336]
2022 | Journal Article | LibreCat-ID: 26627 | OA
Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4
S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 5 (2022).
LibreCat | Files available | DOI | WoS
 
[335]
2022 | Journal Article | LibreCat-ID: 37656
Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties
L.J. Glahn, I.A. Ruiz Alvarado, S. Neufeld, M.A. Zare Pour, A. Paszuk, D. Ostheimer, S. Shekarabi, O. Romanyuk, D.C. Moritz, J.P. Hofmann, W. Jaegermann, T. Hannappel, W.G. Schmidt, Physica Status Solidi (b) 259 (2022).
LibreCat | DOI
 
[334]
2022 | Journal Article | LibreCat-ID: 37710
Water/InP(001) from Density Functional Theory
I.A. Ruiz Alvarado, W.G. Schmidt, ACS Omega 7 (2022) 19355–19364.
LibreCat | DOI
 
[333]
2022 | Journal Article | LibreCat-ID: 37681
P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water
D.C. Moritz, I.A. Ruiz Alvarado, M.A. Zare Pour, A. Paszuk, T. Frieß, E. Runge, J.P. Hofmann, T. Hannappel, W.G. Schmidt, W. Jaegermann, ACS Applied Materials & Interfaces 14 (2022) 47255–47261.
LibreCat | DOI
 
[332]
2022 | Journal Article | LibreCat-ID: 37714
Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen
M. Karmo, I.A. Ruiz Alvarado, W.G. Schmidt, E. Runge, ACS Omega 7 (2022) 5064–5068.
LibreCat | DOI
 
[331]
2022 | Journal Article | LibreCat-ID: 37713
Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN
F.F. Murzakhanov, G.V. Mamin, S.B. Orlinskii, U. Gerstmann, W.G. Schmidt, T. Biktagirov, I. Aharonovich, A. Gottscholl, A. Sperlich, V. Dyakonov, V.A. Soltamov, Nano Letters 22 (2022) 2718–2724.
LibreCat | DOI
 
[330]
2022 | Journal Article | LibreCat-ID: 33965 | OA
Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory
A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, W.G. Schmidt, Phys. Rev. Materials 6 (2022) 105401.
LibreCat | Files available | DOI | Download (ext.)
 
[329]
2022 | Journal Article | LibreCat-ID: 31254
Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT
A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118.
LibreCat | DOI
 
[328]
2022 | Journal Article | LibreCat-ID: 44088 | OA
A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 12 (2022).
LibreCat | Files available | DOI | WoS
 
[327]
2021 | Journal Article | LibreCat-ID: 29747
Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC
H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W.G. Schmidt, T. Biktagirov, Nano Letters 21 (2021) 8119–8125.
LibreCat | DOI
 
[326]
2021 | Journal Article | LibreCat-ID: 40250
Adatom mediated adsorption of N‐heterocyclic carbenes on Cu(111) and Au(111)
M. Jain, U. Gerstmann, W.G. Schmidt, H. Aldahhak, Journal of Computational Chemistry 43 (2021) 413–420.
LibreCat | DOI
 
[325]
2021 | Journal Article | LibreCat-ID: 21946 | OA
Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 11 (2021) 542.
LibreCat | Files available | DOI | WoS
 
[324]
2021 | Journal Article | LibreCat-ID: 22010
Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy
H. Aldahhak, C. Hogan, S. Lindner, S. Appelfeller, H. Eisele, W.G. Schmidt, M. Dähne, U. Gerstmann, M. Franz, Physical Review B 103 (2021) 035303.
LibreCat | DOI
 
[323]
2021 | Journal Article | LibreCat-ID: 22310
Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory
S. Neufeld, A. Bocchini, W.G. Schmidt, Physical Review Materials (2021).
LibreCat | DOI
 
[322]
2021 | Journal Article | LibreCat-ID: 22008
Surface localized phonon modes at the Si(553)-Au nanowire system
J. Plaickner, E. Speiser, C. Braun, W.G. Schmidt, N. Esser, S. Sanna, Physical Review B (2021).
LibreCat | DOI
 
[321]
2021 | Journal Article | LibreCat-ID: 40244
GaInP/AlInP(001) Interfaces from Density Functional Theory
L. Meier, W.G. Schmidt, Physica Status Solidi (b) 259 (2021).
LibreCat | DOI
 
[320]
2021 | Journal Article | LibreCat-ID: 22009
InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory
I.A. Ruiz Alvarado, M. Karmo, E. Runge, W.G. Schmidt, ACS Omega (2021) 6297–6304.
LibreCat | DOI
 
[319]
2021 | Journal Article | LibreCat-ID: 24975
Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon
M. Franz, S. Chandola, M. Koy, R. Zielinski, H. Aldahhak, M. Das, M. Freitag, U. Gerstmann, D. Liebig, A.K. Hoffmann, M. Rosin, W.G. Schmidt, C. Hogan, F. Glorius, N. Esser, M. Dähne, Nature Chemistry (2021) 828–835.
LibreCat | DOI
 
[318]
2021 | Journal Article | LibreCat-ID: 23418 | OA
Polaronic enhancement of second-harmonic generation in lithium niobate
A.L. Kozub, A. Schindlmayr, U. Gerstmann, W.G. Schmidt, Physical Review B 104 (2021) 174110.
LibreCat | Files available | DOI | WoS | arXiv
 
[317]
2020 | Journal Article | LibreCat-ID: 40233
Band Alignment at Ga x In 1– x P/Al y In 1– y P Alloy Interfaces from Hybrid Density Functional Theory Calculations
L. Meier, C. Braun, T. Hannappel, W.G. Schmidt, Physica Status Solidi (b) 258 (2020).
LibreCat | DOI
 
[316]
2020 | Journal Article | LibreCat-ID: 17067
Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures
E. Speiser, N. Esser, B. Halbig, J. Geurts, W.G. Schmidt, S. Sanna, Surface Science Reports 75 (2020).
LibreCat | DOI
 
[315]
2020 | Journal Article | LibreCat-ID: 19190 | OA
Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations
F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).
LibreCat | Files available | DOI | WoS
 
[314]
2020 | Journal Article | LibreCat-ID: 29744
A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide
M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W.G. Schmidt, R. Wilhelm, RSC Advances 10 (2020) 42930–42937.
LibreCat | DOI
 
[313]
2020 | Journal Article | LibreCat-ID: 17066
Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures
H. Aldahhak, P. Powroźnik, P. Pander, W. Jakubik, F.B. Dias, W.G. Schmidt, U. Gerstmann, M. Krzywiecki, The Journal of Physical Chemistry C (2020) 6090–6102.
LibreCat | DOI
 
[312]
2020 | Journal Article | LibreCat-ID: 17068
Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces
C. Braun, S. Neufeld, U. Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, W.G. Schmidt, Physical Review Letters 124 (2020).
LibreCat | DOI
 
[311]
2020 | Journal Article | LibreCat-ID: 17069
Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).
LibreCat | DOI
 
[310]
2020 | Journal Article | LibreCat-ID: 19194
Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research (2020).
LibreCat | DOI
 
[309]
2020 | Journal Article | LibreCat-ID: 19193
Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon
J. Niederhausen, R.W. MacQueen, K. Lips, H. Aldahhak, W.G. Schmidt, U. Gerstmann, Langmuir (2020) 9099–9113.
LibreCat | DOI
 
[308]
2020 | Journal Article | LibreCat-ID: 19654
Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory
M. Krenz, U. Gerstmann, W.G. Schmidt, ACS Omega (2020) 24057–24063.
LibreCat | DOI
 
[307]
2020 | Journal Article | LibreCat-ID: 17070
Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework
M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521.
LibreCat | DOI
 
[306]
2020 | Journal Article | LibreCat-ID: 19189 | OA
Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory
S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.
LibreCat | Files available | DOI | Download (ext.)
 
[305]
2020 | Journal Article | LibreCat-ID: 20682
Understanding gray track formation in KTP: Ti^3+ centers studied from first principles
A. Bocchini, C. Eigner, C. Silberhorn, W.G. Schmidt, U. Gerstmann, Phys. Rev. Materials 4 (2020) 124402.
LibreCat | DOI
 
[304]
2019 | Journal Article | LibreCat-ID: 10014 | OA
Quasiparticle and excitonic effects in the optical response of KNbO3
F. Schmidt, A. Riefer, W.G. Schmidt, A. Schindlmayr, M. Imlau, F. Dobener, N. Mengel, S. Chatterjee, S. Sanna, Physical Review Materials 3 (2019).
LibreCat | Files available | DOI | WoS
 
[303]
2019 | Journal Article | LibreCat-ID: 29746
Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy
C.W. Nicholson, M. Puppin, A. Lücke, U. Gerstmann, M. Krenz, W.G. Schmidt, L. Rettig, R. Ernstorfer, M. Wolf, Physical Review B 99 (2019).
LibreCat | DOI
 
[302]
2019 | Journal Article | LibreCat-ID: 10015
Water Splitting Reaction at Polar Lithium Niobate Surfaces
C. Dues, W.G. Schmidt, S. Sanna, ACS Omega (2019) 3850–3859.
LibreCat | DOI
 
[301]
2019 | Journal Article | LibreCat-ID: 13365 | OA
Potassium titanyl phosphate (KTP) quasiparticle energies and optical response
S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 2 (2019) 045003.
LibreCat | Files available | DOI | WoS
 
[300]
2019 | Journal Article | LibreCat-ID: 13429 | OA
Oxygen and potassium vacancies in KTP calculated from first principles
A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter 31 (2019) 385401.
LibreCat | DOI | Download (ext.)
 
[299]
2018 | Journal Article | LibreCat-ID: 13407
Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex
M. Naumova, D. Khakhulin, M. Rebarz, M. Rohrmüller, B. Dicke, M. Biednov, A. Britz, S. Espinoza, B. Grimm-Lebsanft, M. Kloz, N. Kretzschmar, A. Neuba, J. Ortmeyer, R. Schoch, J. Andreasson, M. Bauer, C. Bressler, W.G. Schmidt, G. Henkel, M. Rübhausen, Physical Chemistry Chemical Physics (2018) 6274–6286.
LibreCat | DOI
 
[298]
2018 | Journal Article | LibreCat-ID: 13409
Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review B 97 (2018).
LibreCat | DOI
 
[297]
2018 | Journal Article | LibreCat-ID: 13410 | OA
Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 2 (2018).
LibreCat | Files available | DOI | WoS
 
[296]
2018 | Journal Article | LibreCat-ID: 13411
Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction
B. Halbig, M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, N. Esser, M. Krenz, S. Neufeld, W.G. Schmidt, S. Sanna, Physical Review B 97 (2018).
LibreCat | DOI
 
[295]
2018 | Journal Article | LibreCat-ID: 13413
Temperature stabilizes rough Au/Ge(001) surface reconstructions
K. Seino, S. Sanna, W.G. Schmidt, Surface Science 667 (2018) 101–104.
LibreCat | DOI
 
[294]
2018 | Journal Article | LibreCat-ID: 13430
Probing quasi-one-dimensional band structures by plasmon spectroscopy
T. Lichtenstein, Z. Mamiyev, C. Braun, S. Sanna, W.G. Schmidt, C. Tegenkamp, H. Pfnür, Physical Review B 97 (2018).
LibreCat | DOI
 
[293]
2018 | Journal Article | LibreCat-ID: 10013
Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition
C.W. Nicholson, A. Lücke, W.G. Schmidt, M. Puppin, L. Rettig, R. Ernstorfer, M. Wolf, Science (2018) 821–825.
LibreCat | DOI
 
[292]
2018 | Journal Article | LibreCat-ID: 10016
Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis
M. Paszkiewicz, T. Biktagirov, H. Aldahhak, F. Allegretti, E. Rauls, W. Schöfberger, W.G. Schmidt, J.V. Barth, U. Gerstmann, F. Klappenberger, The Journal of Physical Chemistry Letters (2018) 6412–6420.
LibreCat | DOI
 
[291]
2018 | Journal Article | LibreCat-ID: 10019
Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)
H. Aldahhak, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A.C. Papageorgiou, Y.-Q. Zhang, L. Zhang, T. Lin, T. Paintner, R. Koch, W.G. Schmidt, J.V. Barth, W. Schöfberger, S. Müllegger, F. Klappenberger, U. Gerstmann, Chemistry - A European Journal (2018) 6787–6797.
LibreCat | DOI
 
[290]
2018 | Journal Article | LibreCat-ID: 17065
Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution
N. Esser, W.G. Schmidt, Physica Status Solidi (b) (2018).
LibreCat | DOI
 
[289]
2018 | Journal Article | LibreCat-ID: 10018
Signatures of transient Wannier-Stark localization in bulk gallium arsenide
C. Schmidt, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, D. Berghoff, T. Meier, W.G. Schmidt, C. Reichl, W. Wegscheider, D. Brida, A. Leitenstorfer, Nature Communications 9 (2018).
LibreCat | DOI
 
[288]
2018 | Journal Article | LibreCat-ID: 13405
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716.
LibreCat | DOI
 
[287]
2018 | Journal Article | LibreCat-ID: 13406
Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation
Z. Mamiyev, T. Lichtenstein, C. Tegenkamp, C. Braun, W.G. Schmidt, S. Sanna, H. Pfnür, Physical Review Materials 2 (2018).
LibreCat | DOI
 
[286]
2018 | Journal Article | LibreCat-ID: 13403
Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC
T. Biktagirov, W.G. Schmidt, U. Gerstmann, B. Yavkin, S. Orlinskii, P. Baranov, V. Dyakonov, V. Soltamov, Physical Review B 98 (2018).
LibreCat | DOI
 
[285]
2018 | Journal Article | LibreCat-ID: 13404
Spin pairing versus spin chains at Si(553)-Au surfaces
C. Braun, U. Gerstmann, W.G. Schmidt, Physical Review B 98 (2018).
LibreCat | DOI
 
[284]
2018 | Journal Article | LibreCat-ID: 4769
Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism
M. Rüsing, S. Neufeld, J. Brockmeier, C. Eigner, P. Mackwitz, K. Spychala, C. Silberhorn, W.G. Schmidt, G. Berth, A. Zrenner, S. Sanna, Physical Review Materials 2 (2018).
LibreCat | DOI
 
[283]
2017 | Journal Article | LibreCat-ID: 7481
Zn–VI quasiparticle gaps and optical spectra from many-body calculations
A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C. Meier, W.G. Schmidt, Journal of Physics: Condensed Matter 29 (2017).
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[282]
2017 | Journal Article | LibreCat-ID: 13412
New pyridinium based ionic dyes for the hydrogen evolution reaction
D.D. Konieczna, H. Biller, M. Witte, W.G. Schmidt, A. Neuba, R. Wilhelm, Tetrahedron (2017) 142–149.
LibreCat | DOI
 
[281]
2017 | Journal Article | LibreCat-ID: 13414
Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides
A. Riefer, W.G. Schmidt, Physical Review B 96 (2017).
LibreCat | DOI
 
[280]
2017 | Journal Article | LibreCat-ID: 13415
Si(775)-Au atomic chains: Geometry, optical properties, and spin order
C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical Review Materials 1 (2017).
LibreCat | DOI
 
[279]
2017 | Journal Article | LibreCat-ID: 13416 | OA
Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).
LibreCat | Files available | DOI | WoS
 
[278]
2017 | Journal Article | LibreCat-ID: 13417
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.
LibreCat | DOI
 
[277]
2017 | Journal Article | LibreCat-ID: 13418
LiNbO3 surfaces from a microscopic perspective
S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).
LibreCat | DOI
 
[276]
2017 | Journal Article | LibreCat-ID: 13419
Optically excited structural transition in atomic wires on surfaces at the quantum limit
T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen, M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt, Nature 544 (2017) 207–211.
LibreCat | DOI
 
[275]
2017 | Journal Article | LibreCat-ID: 13420
Current density analysis of electron transport through molecular wires in open quantum systems
D. Nozaki, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 1685–1692.
LibreCat | DOI
 
[274]
2017 | Journal Article | LibreCat-ID: 13422
[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761.
LibreCat | DOI
 
[273]
2017 | Journal Article | LibreCat-ID: 13423
On-Surface Site-Selective Cyclization of Corrole Radicals
S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.
LibreCat | DOI
 
[272]
2017 | Journal Article | LibreCat-ID: 13424
X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization
H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.
LibreCat | DOI
 
[271]
2017 | Journal Article | LibreCat-ID: 13425
Electron paramagnetic resonance calculations for hydrogenated Si surfaces
M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).
LibreCat | DOI
 
[270]
2017 | Journal Article | LibreCat-ID: 13426
Tuning the conductivity along atomic chains by selective chemisorption
F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017).
LibreCat | DOI
 
[269]
2017 | Journal Article | LibreCat-ID: 13427
Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing
D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters (2017) 727–732.
LibreCat | DOI
 
[268]
2017 | Journal Article | LibreCat-ID: 10020
Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites
M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B (2017).
LibreCat | DOI
 
[267]
2017 | Journal Article | LibreCat-ID: 10021 | OA
Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).
LibreCat | Files available | DOI | WoS
 
[266]
2017 | Journal Article | LibreCat-ID: 10023 | OA
Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory
F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).
LibreCat | Files available | DOI | WoS
 
[265]
2016 | Journal Article | LibreCat-ID: 13458
Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations
M. Liebhaber, B. Halbig, U. Bass, J. Geurts, S. Neufeld, S. Sanna, W.G. Schmidt, E. Speiser, J. Räthel, S. Chandola, N. Esser, Physical Review B 94 (2016).
LibreCat | DOI
 
[264]
2016 | Journal Article | LibreCat-ID: 10024 | OA
LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).
LibreCat | Files available | DOI | WoS
 
[263]
2016 | Journal Article | LibreCat-ID: 10025
LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles
M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689.
LibreCat | Files available | DOI | WoS
 
[262]
2016 | Journal Article | LibreCat-ID: 13475
Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111)
F. Timmer, R. Oelke, C. Dues, S. Sanna, W.G. Schmidt, M. Franz, S. Appelfeller, M. Dähne, J. Wollschläger, Physical Review B 94 (2016).
LibreCat | DOI
 
[261]
2016 | Journal Article | LibreCat-ID: 13476
Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State
N.J. Vollmers, P. Müller, A. Hoffmann, S. Herres-Pawlis, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, M. Bauer, Inorganic Chemistry 55 (2016) 11694–11706.
LibreCat | DOI
 
[260]
2016 | Journal Article | LibreCat-ID: 13477
Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2
M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard, A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 37 (2016) 2181–2192.
LibreCat | DOI
 
[259]
2016 | Journal Article | LibreCat-ID: 13478
Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires
E. Speiser, N. Esser, S. Wippermann, W.G. Schmidt, Physical Review B 94 (2016).
LibreCat | DOI
 
[258]
2016 | Journal Article | LibreCat-ID: 13479
Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles
A. Lücke, F. Ortmann, M. Panhans, S. Sanna, E. Rauls, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry B 120 (2016) 5572–5580.
LibreCat | DOI
 
[257]
2016 | Journal Article | LibreCat-ID: 13480
Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces
A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W.G. Schmidt, M. Sokolowski, The Journal of Physical Chemistry C 10 (2016) 11926–11937.
LibreCat | DOI
 
[256]
2016 | Journal Article | LibreCat-ID: 13481
Grand canonical Peierls transition in In/Si(111)
E. Jeckelmann, S. Sanna, W.G. Schmidt, E. Speiser, N. Esser, Physical Review B 93 (2016).
LibreCat | DOI
 
[255]
2016 | Journal Article | LibreCat-ID: 13485
Rare-earth silicide thin films on the Si(111) surface
S. Sanna, C. Dues, W.G. Schmidt, F. Timmer, J. Wollschläger, M. Franz, S. Appelfeller, M. Dähne, Physical Review B 93 (2016).
LibreCat | DOI
 
[254]
2016 | Journal Article | LibreCat-ID: 13488
Atomic size effects studied by transport in single silicide nanowires
I. Miccoli, F. Edler, H. Pfnür, S. Appelfeller, M. Dähne, K. Holtgrewe, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B (2016).
LibreCat | DOI
 
[253]
2016 | Journal Article | LibreCat-ID: 13491
A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water
W. Schöfberger, F. Faschinger, S. Chattopadhyay, S. Bhakta, B. Mondal, J.A.A.W. Elemans, S. Müllegger, S. Tebi, R. Koch, F. Klappenberger, M. Paszkiewicz, J.V. Barth, E. Rauls, H. Aldahhak, W.G. Schmidt, A. Dey, Angewandte Chemie International Edition (2016) 2350–2355.
LibreCat | DOI
 
[252]
2016 | Journal Article | LibreCat-ID: 13492
Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)
S. Tebi, H. Aldahhak, G. Serrano, W. Schöfberger, E. Rauls, W.G. Schmidt, R. Koch, S. Müllegger, Nanotechnology 27 (2016).
LibreCat | DOI
 
[251]
2016 | Journal Article | LibreCat-ID: 13815
Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces
A. Paulheim, C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, H. Aldahhak, E. Rauls, W.G. Schmidt, Physical Chemistry Chemical Physics 18 (2016) 32891–32902.
LibreCat | DOI
 
[250]
2016 | Journal Article | LibreCat-ID: 13816
Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array
H.W. Yeom, D.M. Oh, S. Wippermann, W.G. Schmidt, ACS Nano 10 (2016) 810–814.
LibreCat | DOI
 
[249]
2016 | Journal Article | LibreCat-ID: 10026
Vibrational properties of LiNb1−xTaxO3 mixed crystals
M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W.G. Schmidt, A. Zrenner, H. Yu, Y. Wang, H. Zhang, Physical Review B (2016).
LibreCat | DOI
 
[248]
2015 | Journal Article | LibreCat-ID: 10027
GaNm-plane: Atomic structure, surface bands, and optical response
M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser, Physical Review B (2015).
LibreCat | DOI
 
[247]
2015 | Journal Article | LibreCat-ID: 10029
Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces
C. Braun, S. Sanna, W.G. Schmidt, The Journal of Physical Chemistry C (2015) 9342–9346.
LibreCat | DOI
 
[246]
2015 | Journal Article | LibreCat-ID: 10030
Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory
M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal of Physics: Condensed Matter 27 (2015).
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[245]
2015 | Journal Article | LibreCat-ID: 10031
Defect complexes in congruentLiNbO3and their optical signatures
Y. Li, W.G. Schmidt, S. Sanna, Physical Review B (2015).
LibreCat | DOI
 
[244]
2015 | Journal Article | LibreCat-ID: 10033
Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles
S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science (2015) 145–150.
LibreCat | DOI
 
[243]
2015 | Journal Article | LibreCat-ID: 13493
Mechanism for nuclear and electron spin excitation by radio frequency current
S. Müllegger, E. Rauls, U. Gerstmann, S. Tebi, G. Serrano, S. Wiespointner-Baumgarthuber, W.G. Schmidt, R. Koch, Physical Review B 92 (2015).
LibreCat | DOI
 
[242]
2015 | Journal Article | LibreCat-ID: 13494
Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces
H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science (2015) 278–281.
LibreCat | DOI
 
[241]
2015 | Journal Article | LibreCat-ID: 13495
Diindenoperylene adsorption on Cu(111) studied with density-functional theory
H. Aldahhak, E. Rauls, W.G. Schmidt, Surface Science (2015) 260–265.
LibreCat | DOI
 
[240]
2015 | Journal Article | LibreCat-ID: 13496
Interwire coupling forIn(4×1)/Si(111) probed by surface transport
F. Edler, I. Miccoli, S. Demuth, H. Pfnür, S. Wippermann, A. Lücke, W.G. Schmidt, C. Tegenkamp, Physical Review B 92 (2015).
LibreCat | DOI
 
[239]
2015 | Journal Article | LibreCat-ID: 13497
Water adsorbate influence on the Cu(110) surface optical response
A. Baghbanpourasl, W.G. Schmidt, M. Denk, C. Cobet, M. Hohage, P. Zeppenfeld, K. Hingerl, Surface Science 641 (2015) 231–236.
LibreCat | DOI
 
[238]
2015 | Journal Article | LibreCat-ID: 13498
The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†
M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, W.G. Schmidt, Journal of Computational Chemistry 36 (2015) 1672–1685.
LibreCat | DOI
 
[237]
2015 | Journal Article | LibreCat-ID: 13499
Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol
P. Thissen, E. Fuchs, K. Roodenko, T. Peixoto, B. Batchelor, D. Smith, W.G. Schmidt, Y. Chabal, The Journal of Physical Chemistry C 119 (2015) 16947–16953.
LibreCat | DOI
 
[236]
2015 | Journal Article | LibreCat-ID: 13500
Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT
A. Lücke, W.G. Schmidt, E. Rauls, F. Ortmann, U. Gerstmann, The Journal of Physical Chemistry B 119 (2015) 6481–6491.
LibreCat | DOI
 
[235]
2015 | Journal Article | LibreCat-ID: 13502
Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films
C. Klein, N.J. Vollmers, U. Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, C. Tegenkamp, P. Sutter, W.G. Schmidt, M. Horn-von Hoegen, Physical Review B 91 (2015).
LibreCat | DOI
 
[234]
2015 | Journal Article | LibreCat-ID: 13505
Structure formation in diindenoperylene thin films on copper(111)
H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W.G. Schmidt, E. Rauls, Physical Chemistry Chemical Physics 17 (2015) 8776–8783.
LibreCat | DOI
 
[233]
2015 | Journal Article | LibreCat-ID: 13506
Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals
A. Sanson, A. Zaltron, N. Argiolas, C. Sada, M. Bazzan, W.G. Schmidt, S. Sanna, Physical Review B 91 (2015).
LibreCat | DOI
 
[232]
2015 | Journal Article | LibreCat-ID: 13507
GaNm-plane: Atomic structure, surface bands, and optical response
M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser, Physical Review B 91 (2015).
LibreCat | DOI
 
[231]
2015 | Journal Article | LibreCat-ID: 13818
A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry
A. Neuba, M. Rohrmüller, R. Hölscher, W.G. Schmidt, G. Henkel, Inorganica Chimica Acta 430 (2015) 225–238.
LibreCat | DOI
 
[230]
2015 | Journal Article | LibreCat-ID: 4332
Raman scattering efficiency in LiTaO3 and LiNbO3 crystals
S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, W.G. Schmidt, Physical Review B 91 (2015).
LibreCat | DOI
 
[229]
2014 | Journal Article | LibreCat-ID: 10035
Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model
Y. Li, S. Sanna, W.G. Schmidt, The Journal of Chemical Physics (2014).
LibreCat | DOI
 
[228]
2014 | Journal Article | LibreCat-ID: 10036
Modeling LiNbO3 Surfaces at Ambient Conditions
R. Hölscher, W.G. Schmidt, S. Sanna, The Journal of Physical Chemistry C (2014) 10213–10220.
LibreCat | DOI
 
[227]
2014 | Journal Article | LibreCat-ID: 13508
Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface
Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 118 (2014) 29911–29918.
LibreCat | DOI
 
[226]
2014 | Journal Article | LibreCat-ID: 13509
Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations
D.M. Oh, S. Wippermann, W.G. Schmidt, H.W. Yeom, Physical Review B 90 (2014).
LibreCat | DOI
 
[225]
2014 | Journal Article | LibreCat-ID: 13510
Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II)
A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 35 (2014) 2146–2161.
LibreCat | DOI
 
[224]
2014 | Journal Article | LibreCat-ID: 13511
The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides
M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, W.G. Schmidt, Journal of Physics: Condensed Matter 26 (2014).
LibreCat | DOI
 
[223]
2014 | Journal Article | LibreCat-ID: 13512
Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001)
S. Sanna, W.G. Schmidt, P. Thissen, The Journal of Physical Chemistry C 118 (2014) 8007–8013.
LibreCat | DOI
 
[222]
2014 | Journal Article | LibreCat-ID: 13513
Rashba splitting and relativistic energy shifts in In/Si(111) nanowires
U. Gerstmann, N.J. Vollmers, A. Lücke, M. Babilon, W.G. Schmidt, Physical Review B 89 (2014).
LibreCat | DOI
 
[221]
2014 | Journal Article | LibreCat-ID: 13514
IntrinsicLiNbO3point defects from hybrid density functional calculations
Y. Li, W.G. Schmidt, S. Sanna, Physical Review B 89 (2014).
LibreCat | DOI
 
[220]
2014 | Journal Article | LibreCat-ID: 13515
Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge
S. Sanna, R. Hölscher, W.G. Schmidt, Applied Surface Science (2014) 70–78.
LibreCat | DOI
 
[219]
2014 | Journal Article | LibreCat-ID: 13516
Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory
S. Sanna, W.G. Schmidt, S. Rode, S. Klassen, A. Kühnle, Physical Review B 89 (2014).
LibreCat | DOI
 
[218]
2013 | Book Chapter | LibreCat-ID: 18475
Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations
A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, N.J. Vollmers, R. Hölscher, M. Witte, Y. Li, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, in: W.E. Nagel, D.H. Kröner, M.M. Resch (Eds.), High Performance Computing in Science and Engineering ‘13, Springer, Cham, 2013, pp. 93–104.
LibreCat | Files available | DOI | WoS
 
[217]
2013 | Journal Article | LibreCat-ID: 13517
Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†
A. Jesser, M. Rohrmüller, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 35 (2013) 1–17.
LibreCat | DOI
 
[216]
2013 | Journal Article | LibreCat-ID: 13518
Friggeet al.Reply:
T. Frigge, S. Wall, B. Krenzer, S. Wippermann, S. Sanna, F. Klasing, A. Hanisch-Blicharski, M. Kammler, W.G. Schmidt, M. Horn-von Hoegen, Physical Review Letters 111 (2013) 149602.
LibreCat | DOI
 
[215]
2013 | Journal Article | LibreCat-ID: 13521
Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces
S. Sanna, S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi, H. Yamada, W.G. Schmidt, A. Kühnle, Physical Review B 88 (2013).
LibreCat | DOI
 
[214]
2013 | Journal Article | LibreCat-ID: 13522
Adsorption of PTCDA on NaCl(100) and KCl(100)
H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science 617 (2013) 242–248.
LibreCat | DOI
 
[213]
2013 | Journal Article | LibreCat-ID: 13523
Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations
R.C. Longo, K. Cho, W.G. Schmidt, Y.J. Chabal, P. Thissen, Advanced Functional Materials 23 (2013) 3471–3477.
LibreCat | DOI
 
[212]
2013 | Journal Article | LibreCat-ID: 13525 | OA
Optical response of stoichiometric and congruent lithium niobate from first-principles calculations
A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).
LibreCat | Files available | DOI | WoS
 
[211]
2013 | Journal Article | LibreCat-ID: 13526
Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview
J. Eberhard, I. Stoll, R. Brockhinke, B. Neumann, H.-G. Stammler, A. Riefer, E. Rauls, W.G. Schmidt, J. Mattay, CrystEngComm 15 (2013).
LibreCat | DOI
 
[210]
2013 | Journal Article | LibreCat-ID: 13527
Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory
M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational Chemistry 34 (2013) 1035–1045.
LibreCat | DOI
 
[209]
2013 | Journal Article | LibreCat-ID: 13528
Atomic Structure of Interface States in Silicon Heterojunction Solar Cells
B.M. George, J. Behrends, A. Schnegg, T.F. Schulze, M. Fehr, L. Korte, B. Rech, K. Lips, M. Rohrmüller, E. Rauls, W.G. Schmidt, U. Gerstmann, Physical Review Letters 110 (2013).
LibreCat | DOI
 
[208]
2013 | Journal Article | LibreCat-ID: 13819
LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations
A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.
LibreCat | DOI
 
[207]
2013 | Journal Article | LibreCat-ID: 13520
Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals
S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, M. Rüsing, A. Widhalm, A. Zrenner, Ferroelectrics 447 (2013) 63–68.
LibreCat | DOI
 
[206]
2013 | Journal Article | LibreCat-ID: 13524
Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN
M. Landmann, E. Rauls, W.G. Schmidt, M. Röppischer, C. Cobet, N. Esser, T. Schupp, D.J. As, M. Feneberg, R. Goldhahn, Physical Review B 87 (2013).
LibreCat | DOI
 
[205]
2012 | Journal Article | LibreCat-ID: 13531
Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals
C. Schmidt, T. Breuer, S. Wippermann, W.G. Schmidt, G. Witte, The Journal of Physical Chemistry C 116 (2012) 24098–24106.
LibreCat | DOI
 
[204]
2012 | Journal Article | LibreCat-ID: 13534
Atomistic Picture of Charge Density Wave Formation at Surfaces
S. Wall, B. Krenzer, S. Wippermann, S. Sanna, F. Klasing, A. Hanisch-Blicharski, M. Kammler, W.G. Schmidt, M. Horn-von Hoegen, Physical Review Letters 109 (2012).
LibreCat | DOI
 
[203]
2012 | Journal Article | LibreCat-ID: 13535
Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics
S. Sanna, W.G. Schmidt, IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 59 (2012) 1925–1928.
LibreCat | DOI
 
[202]
2012 | Journal Article | LibreCat-ID: 13536
Linear and nonlinear optical response of LiNbO3 calculated from first principles
A. Riefer, S. Sanna, A.V. Gavrilenko, W.G. Schmidt, IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control 59 (2012) 1929–1933.
LibreCat | DOI
 
[201]
2012 | Journal Article | LibreCat-ID: 13538
Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces
A. Riefer, S. Sanna, W.G. Schmidt, Physical Review B 86 (2012).
LibreCat | DOI
 
[200]
2012 | Journal Article | LibreCat-ID: 13539
Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy
S. Rode, R. Hölscher, S. Sanna, S. Klassen, K. Kobayashi, H. Yamada, W.G. Schmidt, A. Kühnle, Physical Review B 86 (2012).
LibreCat | DOI
 
[199]
2012 | Journal Article | LibreCat-ID: 13541
Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2
M. Landmann, T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, W.G. Schmidt, Physical Review B 86 (2012).
LibreCat | DOI
 
[198]
2012 | Journal Article | LibreCat-ID: 13542
Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces
P. Thissen, T. Peixoto, R.C. Longo, W. Peng, W.G. Schmidt, K. Cho, Y.J. Chabal, Journal of the American Chemical Society 134 (2012) 8869–8874.
LibreCat | DOI
 
[197]
2012 | Journal Article | LibreCat-ID: 13543
Interplay between metal-free phthalocyanine molecules and Au(110) substrates
E. Rauls, W.G. Schmidt, T. Pertram, K. Wandelt, Surface Science 606 (2012) 1120–1125.
LibreCat | DOI
 
[196]
2012 | Journal Article | LibreCat-ID: 13545
The electronic structure and optical response of rutile, anatase and brookite TiO2
M. Landmann, E. Rauls, W.G. Schmidt, Journal of Physics: Condensed Matter 24 (2012).
LibreCat | DOI
 
[195]
2012 | Journal Article | LibreCat-ID: 13546
2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response
A. Riefer, E. Rauls, W.G. Schmidt, J. Eberhard, I. Stoll, J. Mattay, Physical Review B 85 (2012).
LibreCat | DOI
 
[194]
2012 | Journal Article | LibreCat-ID: 13548
pH-dependent structure and energetics of H2O/MgO(100)
P. Thissen, V. Thissen, S. Wippermann, Y.J. Chabal, G. Grundmeier, W.G. Schmidt, Surface Science 606 (2012) 902–907.
LibreCat | DOI
 
[193]
2012 | Journal Article | LibreCat-ID: 13560
Adsorption of OH and H at the LiNbO3(0001) surface
R. Hölscher, S. Sanna, W.G. Schmidt, Physica Status Solidi (C) 9 (2012) 1361–1365.
LibreCat | DOI
 
[192]
2012 | Journal Article | LibreCat-ID: 13820
In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition
W.G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N.J. Vollmers, U. Gerstmann, Physica Status Solidi (B) 249 (2012) 343–359.
LibreCat | DOI
 
[191]
2012 | Journal Article | LibreCat-ID: 4136
First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon
F. Zirkelbach, B. Stritzker, K. Nordlund, W.G. Schmidt, E. Rauls, J.K.N. Lindner, Physica Status Solidi (c) 9 (2012) 1968–1973.
LibreCat | Files available | DOI
 
[190]
2011 | Journal Article | LibreCat-ID: 13561
Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy
G. Berth, W. Hahn, V. Wiedemeier, A. Zrenner, S. Sanna, W.G. Schmidt, Ferroelectrics 420 (2011) 44–48.
LibreCat | DOI
 
[189]
2011 | Journal Article | LibreCat-ID: 13563
Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4×1)–(8×2) nanowire array
W.G. Schmidt, M. Babilon, C. Thierfelder, S. Sanna, S. Wippermann, Physical Review B 84 (2011).
LibreCat | DOI
 
[188]
2011 | Journal Article | LibreCat-ID: 13564
Group-VII point defects in ZnSe
L.S. dos Santos, W.G. Schmidt, E. Rauls, Physical Review B 84 (2011).
LibreCat | DOI
 
[187]
2011 | Journal Article | LibreCat-ID: 13565
Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System
S. Müllegger, W. Schöfberger, M. Rashidi, T. Lengauer, F. Klappenberger, K. Diller, K. Kara, J.V. Barth, E. Rauls, W.G. Schmidt, R. Koch, ACS Nano 5 (2011) 6480–6486.
LibreCat | DOI
 
[186]
2011 | Journal Article | LibreCat-ID: 13566
Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures
F. Hoehne, J. Lu, A.R. Stegner, M. Stutzmann, M.S. Brandt, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review Letters 106 (2011).
LibreCat | DOI
 
[185]
2011 | Journal Article | LibreCat-ID: 13567
Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors
A. Konopka, S. Greulich-Weber, V. Dierolf, H.X. Jiang, U. Gerstmann, E. Rauls, S. Sanna, W.G. Schmidt, Optical Materials 33 (2011) 1041–1044.
LibreCat | DOI
 
[184]
2011 | Journal Article | LibreCat-ID: 13568
Band offsets in cubic GaN/AlN superlattices
C. Mietze, M. Landmann, E. Rauls, H. Machhadani, S. Sakr, M. Tchernycheva, F.H. Julien, W.G. Schmidt, K. Lischka, D.J. As, Physical Review B 83 (2011).
LibreCat | DOI
 
[183]
2011 | Journal Article | LibreCat-ID: 13569
Driving forces for the adsorption of cyclopentene on InP(001)
P.P. Favero, A.C. Ferraz, W.G. Schmidt, R. Miotto, Surface Science 605 (2011) 824–830.
LibreCat | DOI
 
[182]
2011 | Journal Article | LibreCat-ID: 13570
Asymmetric saddling of single porphyrin molecules on Au(111)
S. Müllegger, M. Rashidi, T. Lengauer, E. Rauls, W.G. Schmidt, G. Knör, W. Schöfberger, R. Koch, Physical Review B 83 (2011).
LibreCat | DOI
 
[181]
2011 | Journal Article | LibreCat-ID: 13571
Methane adsorption on graphene from first principles including dispersion interaction
C. Thierfelder, M. Witte, S. Blankenburg, E. Rauls, W.G. Schmidt, Surface Science 605 (2011) 746–749.
LibreCat | DOI
 
[180]
2011 | Journal Article | LibreCat-ID: 13823
Vibrational properties of the LiNbO3 z-surfaces
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, W.G. Schmidt, IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 58 (2011) 1751–1756.
LibreCat | DOI
 
[179]
2011 | Journal Article | LibreCat-ID: 13824
Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon
F. Zirkelbach, B. Stritzker, K. Nordlund, J.K.N. Lindner, W.G. Schmidt, E. Rauls, Physical Review B 84 (2011).
LibreCat | DOI
 
[178]
2011 | Journal Article | LibreCat-ID: 13825
Barium titanate ground- and excited-state properties from first-principles calculations
S. Sanna, C. Thierfelder, S. Wippermann, T.P. Sinha, W.G. Schmidt, Physical Review B 83 (2011).
LibreCat | DOI
 
[177]
2011 | Journal Article | LibreCat-ID: 4543
Localised Phonon Modes at LiNbO3(0001) Surfaces
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, W.G. Schmidt, Ferroelectrics 419 (2011) 1–8.
LibreCat | DOI
 
[176]
2010 | Journal Article | LibreCat-ID: 13573
Do we know the band gap of lithium niobate?
C. Thierfelder, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physica Status Solidi C 7 (2010) 362–365.
LibreCat | Files available | DOI | WoS
 
[175]
2010 | Journal Article | LibreCat-ID: 13574
Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces
U. Gerstmann, M. Rohrmüller, F. Mauri, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 157–160.
LibreCat | DOI
 
[174]
2010 | Journal Article | LibreCat-ID: 13581
Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles
S. Wippermann, W.G. Schmidt, F. Bechstedt, S. Chandola, K. Hinrichs, M. Gensch, N. Esser, K. Fleischer, J.F. McGilp, Physica Status Solidi (C) 7 (2010) 133–136.
LibreCat | DOI
 
[173]
2010 | Journal Article | LibreCat-ID: 13656
Manganese-hydrogen complexes inGa1−xMnxN
C. Bihler, U. Gerstmann, M. Hoeb, T. Graf, M. Gjukic, W.G. Schmidt, M. Stutzmann, M.S. Brandt, Physical Review B 80 (2010).
LibreCat | DOI
 
[172]
2010 | Journal Article | LibreCat-ID: 13826
Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization
S. Blankenburg, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry Letters 1 (2010) 3266–3270.
LibreCat | DOI
 
[171]
2010 | Journal Article | LibreCat-ID: 13827
Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array
S. Wippermann, W.G. Schmidt, Physical Review Letters 105 (2010).
LibreCat | DOI
 
[170]
2010 | Journal Article | LibreCat-ID: 13828
Defects in carbon implanted silicon calculated by classical potentials and first-principles methods
F. Zirkelbach, B. Stritzker, K. Nordlund, J.K.N. Lindner, W.G. Schmidt, E. Rauls, Physical Review B 82 (2010).
LibreCat | DOI
 
[169]
2010 | Journal Article | LibreCat-ID: 13829
First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2)
A.V. Krivosheeva, S. Sanna, W.G. Schmidt, Computational Materials Science 49 (2010) 895–898.
LibreCat | DOI
 
[168]
2010 | Journal Article | LibreCat-ID: 13830
Understanding the cubic AlN growth plane from first principles
E. Rauls, J. Wiebe, W.G. Schmidt, Journal of Crystal Growth 312 (2010) 2892–2895.
LibreCat | DOI
 
[167]
2010 | Journal Article | LibreCat-ID: 13831
Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In studied by optical spectroscopy
E. Speiser, S. Chandola, K. Hinrichs, M. Gensch, C. Cobet, S. Wippermann, W.G. Schmidt, F. Bechstedt, W. Richter, K. Fleischer, J.F. McGilp, N. Esser, Physica Status Solidi (B) 247 (2010) 2033–2039.
LibreCat | DOI
 
[166]
2010 | Journal Article | LibreCat-ID: 13832
First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111)
C. Thierfelder, W.G. Schmidt, Physical Review B 82 (2010).
LibreCat | DOI
 
[165]
2010 | Journal Article | LibreCat-ID: 13833
Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory
S. Sanna, W.G. Schmidt, Physical Review B 81 (2010).
LibreCat | DOI
 
[164]
2010 | Journal Article | LibreCat-ID: 13834
GaN/LiNbO3 (0001) interface formation calculated from first-principles
S. Sanna, W.G. Schmidt, Applied Surface Science 256 (2010) 5740–5743.
LibreCat | DOI
 
[163]
2010 | Journal Article | LibreCat-ID: 13835
Magnetic characterization of conductance electrons in GaN
A. Scholle, S. Greulich-Weber, D.J. As, C. Mietze, N.T. Son, C. Hemmingsson, B. Monemar, E. Janzén, U. Gerstmann, S. Sanna, E. Rauls, W.G. Schmidt, Physica Status Solidi (B) 247 (2010) 1728–1731.
LibreCat | DOI
 
[162]
2010 | Journal Article | LibreCat-ID: 13836
Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111)
E. Rauls, S. Blankenburg, W.G. Schmidt, Physical Review B 81 (2010).
LibreCat | DOI
 
[161]
2010 | Journal Article | LibreCat-ID: 13837
Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC
A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Materials Science Forum 645–648 (2010) 403–406.
LibreCat | DOI
 
[160]
2010 | Journal Article | LibreCat-ID: 13838
GaN growth on LiNbO3 (0001) - a first-principles simulation
S. Sanna, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 2272–2274.
LibreCat | DOI
 
[159]
2010 | Journal Article | LibreCat-ID: 13839
Temperature dependent stability of self-assembled molecular rows
S. Blankenburg, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 415–417.
LibreCat | DOI
 
[158]
2010 | Journal Article | LibreCat-ID: 13841
The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 153–156.
LibreCat | DOI
 
[157]
2010 | Journal Article | LibreCat-ID: 13842
Ab initio investigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 145–148.
LibreCat | DOI
 
[156]
2010 | Journal Article | LibreCat-ID: 13843
Dissociative and molecular adsorption of water onα-Al2O3(0001)
S. Wippermann, W.G. Schmidt, P. Thissen, G. Grundmeier, Physica Status Solidi (C) 7 (2010) 137–140.
LibreCat | DOI
 
[155]
2009 | Journal Article | LibreCat-ID: 13576
The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) (2009) 153–156.
LibreCat | DOI
 
[154]
2009 | Journal Article | LibreCat-ID: 13577
The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) 7 (2009) 153–156.
LibreCat | DOI
 
[153]
2009 | Journal Article | LibreCat-ID: 13578
Ab initioinvestigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) (2009) 145–148.
LibreCat | DOI
 
[152]
2009 | Journal Article | LibreCat-ID: 13579
Ab initioinvestigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) 7 (2009) 145–148.
LibreCat | DOI
 
[151]
2009 | Journal Article | LibreCat-ID: 13580
Dissociative and molecular adsorption of water onα-Al2O3(0001)
S. Wippermann, W.G. Schmidt, P. Thissen, G. Grundmeier, Physica Status Solidi (C) 7 (2009) 137–140.
LibreCat | DOI
 
[150]
2009 | Journal Article | LibreCat-ID: 13583
Vacancy clusters created via room temperature irradiation in 6H-SiC
A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Physica B: Condensed Matter 404 (2009) 4742–4744.
LibreCat | DOI
 
[149]
2009 | Journal Article | LibreCat-ID: 13655
Water adsorption on the α-Al2O3(0001) surface
P. Thissen, G. Grundmeier, S. Wippermann, W.G. Schmidt, Physical Review B 80 (2009).
LibreCat | DOI
 
[148]
2009 | Journal Article | LibreCat-ID: 13657
Rare-earth defect pairs in GaN: LDA+U calculations
S. Sanna, W.G. Schmidt, T. Frauenheim, U. Gerstmann, Physical Review B 80 (2009).
LibreCat | DOI
 
[147]
2009 | Journal Article | LibreCat-ID: 13658
Adsorption structure of cyclopentene on InP(001)(2×4)
R. Passmann, P. Favero, W.G. Schmidt, R. Miotto, W. Braun, W. Richter, M. Kneissl, N. Esser, P. Vogt, Physical Review B 80 (2009).
LibreCat | DOI
 
[146]
2009 | Journal Article | LibreCat-ID: 13659
Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures
S. Blankenburg, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 113 (2009) 12653–12657.
LibreCat | DOI
 
[145]
2009 | Journal Article | LibreCat-ID: 13660
Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response
S. Chandola, K. Hinrichs, M. Gensch, N. Esser, S. Wippermann, W.G. Schmidt, F. Bechstedt, K. Fleischer, J.F. McGilp, Physical Review Letters 102 (2009).
LibreCat | DOI
 
[144]
2009 | Journal Article | LibreCat-ID: 13661
Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles
M. Landmann, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 113 (2009) 5690–5699.
LibreCat | DOI
 
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