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356 Publications
2022 | Journal Article | LibreCat-ID: 33484 | 
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.
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L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359.
2022 | Journal Article | LibreCat-ID: 26627 |
Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4
S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 5 (2022).
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S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 5 (2022).
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
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).
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
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I.A. Ruiz Alvarado, W.G. Schmidt, ACS Omega 7 (2022) 19355–19364.
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.
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| DOI
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.
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
M. Karmo, I.A. Ruiz Alvarado, W.G. Schmidt, E. Runge, ACS Omega 7 (2022) 5064–5068.
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
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.
2022 | Journal Article | LibreCat-ID: 33965 |
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.
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A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, W.G. Schmidt, Phys. Rev. Materials 6 (2022) 105401.
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
A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118.
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
H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W.G. Schmidt, T. Biktagirov, Nano Letters 21 (2021) 8119–8125.
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
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M. Jain, U. Gerstmann, W.G. Schmidt, H. Aldahhak, Journal of Computational Chemistry 43 (2021) 413–420.
2021 | Journal Article | LibreCat-ID: 21946 |
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.
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F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 11 (2021) 542.
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
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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.
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
S. Neufeld, A. Bocchini, W.G. Schmidt, Physical Review Materials (2021).
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
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J. Plaickner, E. Speiser, C. Braun, W.G. Schmidt, N. Esser, S. Sanna, Physical Review B (2021).
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
L. Meier, W.G. Schmidt, Physica Status Solidi (b) 259 (2021).
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
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I.A. Ruiz Alvarado, M. Karmo, E. Runge, W.G. Schmidt, ACS Omega (2021) 6297–6304.
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
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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.
2021 | Journal Article | LibreCat-ID: 23418 |
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.
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A.L. Kozub, A. Schindlmayr, U. Gerstmann, W.G. Schmidt, Physical Review B 104 (2021) 174110.
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
L. Meier, C. Braun, T. Hannappel, W.G. Schmidt, Physica Status Solidi (b) 258 (2020).