Uwe Gerstmann

Theoretische Physik
Theoretische Materialphysik
Sonderforschungsbereich Transregio 142
Paderborn Center for Parallel Computing (PC2)
Quantum Materials Modelling
uwe.gerstmann@uni-paderborn.de
ID
171

88 Publications

Mark all

[88]
2025 | Journal Article | LibreCat-ID: 60565
A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Microscopic origin of gray tracks in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>,” Physical Review B, vol. 111, no. 10, Art. no. 104103, 2025, doi: 10.1103/physrevb.111.104103.
LibreCat | DOI
 
[87]
2025 | Journal Article | LibreCat-ID: 60566 | OA
A. Bocchini et al., “Mg dopants in lithium niobate (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LiNbO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>, LN): Defect models and impact on domain inversion,” Physical Review Materials, vol. 9, no. 7, Art. no. 074402, 2025, doi: 10.1103/5wz1-bjyr.
LibreCat | Files available | DOI | Download (ext.)
 
[86]
2025 | Journal Article | LibreCat-ID: 58642
V. Devaraj et al., “Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror,” Nanoscale Horizons, vol. 10, pp. 537–548, 2025, doi: 10.1039/d4nh00546e.
LibreCat | DOI
 
[85]
2025 | Journal Article | LibreCat-ID: 61356
T. Biktagirov, U. Gerstmann, and W. G. Schmidt, “Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters,” Nanoscale, vol. 17, no. 11, pp. 6884–6891, 2025, doi: 10.1039/d4nr03904a.
LibreCat | DOI
 
[84]
2025 | Journal Article | LibreCat-ID: 60568 | OA
A. Bocchini, S. Kollmann, U. Gerstmann, W. G. Schmidt, and G. Grundmeier, “Phosphonic acid adsorption on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si23.svg" display="inline" id="d1e564"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si24.svg" display="inline" id="d1e569"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si25.svg" display="inline" id="d1e577"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> surfaces,” Surface Science, vol. 760, Art. no. 122776, 2025, doi: 10.1016/j.susc.2025.122776.
LibreCat | DOI | Download (ext.)
 
[83]
2025 | Journal Article | LibreCat-ID: 61353
K. L. Franzke, W. G. Schmidt, and U. Gerstmann, “Finite-size and relativistic effects onto hyperfine interaction of muonic hydrogen,” Journal of Physics: Conference Series, vol. 3027, no. 1, Art. no. 012001, 2025, doi: 10.1088/1742-6596/3027/1/012001.
LibreCat | DOI
 
[82]
2025 | Conference Paper | LibreCat-ID: 61352
V. Devaraj et al., “Dynamic and Reversible Plasmonic Nanogaps From Isolated Dimer Nanoparticles via Self-Assembly,” 2025, doi: 10.1109/cleo/europe-eqec65582.2025.11109762.
LibreCat | DOI
 
[81]
2024 | Journal Article | LibreCat-ID: 61357
M. Krenz, S. Sanna, U. Gerstmann, and W. G. Schmidt, “Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells,” The Journal of Physical Chemistry C, vol. 128, no. 41, pp. 17774–17778, 2024, doi: 10.1021/acs.jpcc.4c05446.
LibreCat | DOI
 
[80]
2024 | Journal Article | LibreCat-ID: 54868
M. Groll et al., “DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging,” Small, 2024, doi: 10.1002/smll.202311635.
LibreCat | DOI
 
[79]
2024 | Journal Article | LibreCat-ID: 54856
K. Franzke, W. G. Schmidt, and U. Gerstmann, “Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures,” Journal of Physics: Conference Series, vol. 2701, no. 1, Art. no. 012094, 2024, doi: 10.1088/1742-6596/2701/1/012094.
LibreCat | DOI
 
[78]
2024 | Journal Article | LibreCat-ID: 54865
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface,” Physical Review Letters, vol. 132, no. 7, Art. no. 076201, 2024, doi: 10.1103/physrevlett.132.076201.
LibreCat | DOI
 
[77]
2023 | Journal Article | LibreCat-ID: 47997 | OA
S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family,” Crystals, vol. 13, no. 10, Art. no. 1423, 2023, doi: 10.3390/cryst13101423.
LibreCat | DOI | Download (ext.)
 
[76]
2023 | Journal Article | LibreCat-ID: 54852
S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family,” Crystals, vol. 13, no. 10, Art. no. 1423, 2023, doi: 10.3390/cryst13101423.
LibreCat | DOI
 
[75]
2023 | Journal Article | LibreCat-ID: 54854
A. Bocchini, Y. Xie, W. G. Schmidt, and U. Gerstmann, “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles,” Crystals, vol. 14, no. 1, Art. no. 5, 2023, doi: 10.3390/cryst14010005.
LibreCat | DOI
 
[74]
2023 | Journal Article | LibreCat-ID: 54853
F. F. Murzakhanov et al., “14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study,” Journal of Applied Physics, vol. 134, no. 12, 2023, doi: 10.1063/5.0170099.
LibreCat | DOI
 
[73]
2023 | Journal Article | LibreCat-ID: 45764 | OA
S. Badalov, A. Bocchini, R. Wilhelm, A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT,” Materials Research Express, doi: 10.1088/2053-1591/ace0fa.
LibreCat | Files available | DOI | Download (ext.)
 
[72]
2023 | Conference Paper | LibreCat-ID: 61362
C. Eigner et al., “Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance,” 2023, doi: 10.1364/cleo_at.2023.jw2a.57.
LibreCat | DOI
 
[71]
2022 | Journal Article | LibreCat-ID: 54849
A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons,” physica status solidi (b), vol. 260, no. 2, 2022, doi: 10.1002/pssb.202200453.
LibreCat | DOI
 
[70]
2022 | Journal Article | LibreCat-ID: 37711
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Bound polaron formation in lithium niobate from ab initio molecular dynamics,” Applied Physics A, vol. 128, p. 480, 2022, doi: 10.1007/s00339-022-05577-y.
LibreCat | DOI
 
[69]
2022 | Journal Article | LibreCat-ID: 33484 | OA
L. Padberg et al., “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking,” Crystals, vol. 12, p. 1359, 2022, doi: 10.3390/cryst12101359.
LibreCat | DOI | Download (ext.)
 
[68]
2022 | Journal Article | LibreCat-ID: 33965 | OA
A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, and W. G. Schmidt, “Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory,” Phys. Rev. Materials, vol. 6, p. 105401, 2022, doi: 10.1103/PhysRevMaterials.6.105401.
LibreCat | Files available | DOI | Download (ext.)
 
[67]
2022 | Journal Article | LibreCat-ID: 31254
A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT,” Phys. Rev. B, vol. 105, p. 205118, 2022, doi: 10.1103/PhysRevB.105.205118.
LibreCat | DOI
 
[66]
2022 | Journal Article | LibreCat-ID: 44088 | OA
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate,” Crystals, vol. 12, no. 11, Art. no. 1586, 2022, doi: 10.3390/cryst12111586.
LibreCat | Files available | DOI | WoS
 
[65]
2022 | Journal Article | LibreCat-ID: 37713
F. F. Murzakhanov et al., “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN,” Nano Letters, vol. 22, no. 7, pp. 2718–2724, 2022, doi: 10.1021/acs.nanolett.1c04610.
LibreCat | DOI
 
[64]
2022 | Book Chapter | LibreCat-ID: 30288
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” in New Trends in Lithium Niobate: From Bulk to Nanocrystals, G. Corradi and L. Kovács, Eds. Basel: MDPI, 2022, pp. 231–248.
LibreCat | DOI
 
[63]
2021 | Journal Article | LibreCat-ID: 29748
D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, and C. Tegenkamp, “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene,” The Journal of Physical Chemistry C, vol. 125, no. 36, pp. 20087–20093, 2021, doi: 10.1021/acs.jpcc.1c06320.
LibreCat | DOI
 
[62]
2021 | Journal Article | LibreCat-ID: 21946 | OA
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” Crystals, vol. 11, p. 542, 2021, doi: 10.3390/cryst11050542.
LibreCat | Files available | DOI | WoS
 
[61]
2021 | Journal Article | LibreCat-ID: 22881
T. T. N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, and U. Gerstmann, “Impact of screening and relaxation on weakly coupled two-dimensional heterostructures,” Physical Review B, vol. 103, p. L201408, 2021, doi: 10.1103/physrevb.103.l201408.
LibreCat | DOI
 
[60]
2021 | Journal Article | LibreCat-ID: 24975
M. Franz et al., “Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon,” Nature Chemistry, pp. 828–835, 2021, doi: 10.1038/s41557-021-00721-2.
LibreCat | DOI
 
[59]
2021 | Journal Article | LibreCat-ID: 23418 | OA
A. L. Kozub, A. Schindlmayr, U. Gerstmann, and W. G. Schmidt, “Polaronic enhancement of second-harmonic generation in lithium niobate,” Physical Review B, vol. 104, p. 174110, 2021, doi: 10.1103/PhysRevB.104.174110.
LibreCat | Files available | DOI | WoS | arXiv
 
[58]
2021 | Journal Article | LibreCat-ID: 40250
M. Jain, U. Gerstmann, W. G. Schmidt, and H. Aldahhak, “Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111),” Journal of Computational Chemistry, vol. 43, no. 6, pp. 413–420, 2021, doi: 10.1002/jcc.26801.
LibreCat | DOI
 
[57]
2021 | Journal Article | LibreCat-ID: 29747
H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W. G. Schmidt, and T. Biktagirov, “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC,” Nano Letters, vol. 21, no. 19, pp. 8119–8125, 2021, doi: 10.1021/acs.nanolett.1c02564.
LibreCat | DOI
 
[56]
2021 | Journal Article | LibreCat-ID: 29749
F. F. Murzakhanov et al., “Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC,” Physical Review B, vol. 103, p. 245203, 2021, doi: 10.1103/physrevb.103.245203.
LibreCat | DOI
 
[55]
2021 | Journal Article | LibreCat-ID: 22010
H. Aldahhak et al., “Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy,” Physical Review B, vol. 103, p. 035303, 2021, doi: 10.1103/physrevb.103.035303.
LibreCat | DOI
 
[54]
2020 | Journal Article | LibreCat-ID: 19190 | OA
F. Schmidt et al., “Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations,” Physical Review Research, vol. 2, no. 4, Art. no. 043002, 2020, doi: 10.1103/PhysRevResearch.2.043002.
LibreCat | Files available | DOI | WoS
 
[53]
2020 | Journal Article | LibreCat-ID: 17066
H. Aldahhak et al., “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures,” The Journal of Physical Chemistry C, no. 124, pp. 6090–6102, 2020, doi: 10.1021/acs.jpcc.9b11116.
LibreCat | DOI
 
[52]
2020 | Journal Article | LibreCat-ID: 17069
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, vol. 2, no. 2, 2020, doi: 10.1103/physrevresearch.2.022024.
LibreCat | DOI
 
[51]
2020 | Journal Article | LibreCat-ID: 19194
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, 2020, doi: 10.1103/physrevresearch.2.022024.
LibreCat | DOI
 
[50]
2020 | Journal Article | LibreCat-ID: 19193
J. Niederhausen, R. W. MacQueen, K. Lips, H. Aldahhak, W. G. Schmidt, and U. Gerstmann, “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon,” Langmuir, pp. 9099–9113, 2020, doi: 10.1021/acs.langmuir.0c01154.
LibreCat | DOI
 
[49]
2020 | Journal Article | LibreCat-ID: 19654
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory,” ACS Omega, pp. 24057–24063, 2020, doi: 10.1021/acsomega.0c03483.
LibreCat | DOI
 
[48]
2020 | Journal Article | LibreCat-ID: 40444
H. J. von Bardeleben, E. Rauls, and U. Gerstmann, “Carbon vacancy-related centers in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> properties and structural transformation,” Physical Review B, vol. 101, no. 18, Art. no. 184108, 2020, doi: 10.1103/physrevb.101.184108.
LibreCat | DOI
 
[47]
2020 | Journal Article | LibreCat-ID: 17070
M. Navickas et al., “Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework,” Physical Chemistry Chemical Physics, vol. 22, pp. 8513–8521, 2020, doi: 10.1039/d0cp01612h.
LibreCat | DOI
 
[46]
2020 | Journal Article | LibreCat-ID: 29745
T. Biktagirov and U. Gerstmann, “Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids,” Physical Review Research, vol. 2, no. 2, Art. no. 023071, 2020, doi: 10.1103/physrevresearch.2.023071.
LibreCat | DOI
 
[45]
2020 | Journal Article | LibreCat-ID: 20682
A. Bocchini, C. Eigner, C. Silberhorn, W. G. Schmidt, and U. Gerstmann, “Understanding gray track formation in KTP: Ti^3+ centers studied from first principles,” Phys. Rev. Materials, vol. 4, p. 124402, 2020, doi: 10.1103/PhysRevMaterials.4.124402.
LibreCat | DOI
 
[44]
2020 | Journal Article | LibreCat-ID: 29744
M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W. G. Schmidt, and R. Wilhelm, “A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide,” RSC Advances, vol. 10, no. 70, pp. 42930–42937, 2020, doi: 10.1039/d0ra08749a.
LibreCat | DOI
 
[43]
2020 | Journal Article | LibreCat-ID: 17068
C. Braun et al., “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces,” Physical Review Letters, vol. 124, no. 14, 2020, doi: 10.1103/physrevlett.124.146802.
LibreCat | DOI
 
[42]
2019 | Journal Article | LibreCat-ID: 13294
F. H. Cho, Z. Peng, T. Biktagirov, U. Gerstmann, and S. Takahashi, “Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation,” The Journal of Chemical Physics, vol. 150, no. 13, p. 134702, 2019.
LibreCat | DOI
 
[41]
2019 | Journal Article | LibreCat-ID: 13295
H. J. von Bardeleben et al., “Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study,” APL Materials, vol. 7, 2019.
LibreCat | DOI
 
[40]
2019 | Journal Article | LibreCat-ID: 29746
C. W. Nicholson et al., “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,” Physical Review B, vol. 99, no. 15, Art. no. 155107, 2019, doi: 10.1103/physrevb.99.155107.
LibreCat | DOI
 
[39]
2019 | Journal Article | LibreCat-ID: 13365 | OA
S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,” Journal of Physics: Materials, vol. 2, p. 045003, 2019, doi: 10.1088/2515-7639/ab29ba.
LibreCat | Files available | DOI | WoS
 
[38]
2019 | Journal Article | LibreCat-ID: 13429 | OA
A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium vacancies in KTP calculated from first principles,” Journal of Physics: Condensed Matter, vol. 31, p. 385401, 2019, doi: 10.1088/1361-648x/ab295c.
LibreCat | DOI | Download (ext.)
 
[37]
2018 | Journal Article | LibreCat-ID: 13291
S. A. Zargaleh et al., “Electron Paramagnetic Resonance Tagged High-Resolution Excitation Spectroscopy of NV-Centers in 4H-SiC,” Phys. Rev. B, vol. 98, no. 21, p. 214113, 2018.
LibreCat | DOI
 
[36]
2018 | Journal Article | LibreCat-ID: 10016
M. Paszkiewicz et al., “Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis,” The Journal of Physical Chemistry Letters, pp. 6412–6420, 2018.
LibreCat | DOI
 
[35]
2018 | Journal Article | LibreCat-ID: 10019
H. Aldahhak et al., “Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111),” Chemistry - A European Journal, pp. 6787–6797, 2018.
LibreCat | DOI
 
[34]
2018 | Journal Article | LibreCat-ID: 13405
P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,” Journal of Computational Chemistry, pp. 712–716, 2018, doi: 10.1002/jcc.25641.
LibreCat | DOI
 
[33]
2018 | Journal Article | LibreCat-ID: 13403
T. Biktagirov et al., “Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC,” Physical Review B, vol. 98, no. 19, 2018, doi: 10.1103/physrevb.98.195204.
LibreCat | DOI
 
[32]
2018 | Journal Article | LibreCat-ID: 13404
C. Braun, U. Gerstmann, and W. G. Schmidt, “Spin pairing versus spin chains at Si(553)-Au surfaces,” Physical Review B, vol. 98, no. 12, 2018, doi: 10.1103/physrevb.98.121402.
LibreCat | DOI
 
[31]
2018 | Journal Article | LibreCat-ID: 13409
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy,” Physical Review B, vol. 97, no. 11, 2018, doi: 10.1103/physrevb.97.115135.
LibreCat | DOI
 
[30]
2017 | Journal Article | LibreCat-ID: 13290
N. Bouldi et al., “X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra,” Physical Review B, vol. 96, no. 8, p. 085123, 2017.
LibreCat | DOI
 
[29]
2017 | Journal Article | LibreCat-ID: 13424
H. Aldahhak et al., “X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization,” The Journal of Physical Chemistry C, vol. 121, pp. 2192–2200, 2017, doi: 10.1021/acs.jpcc.6b09935.
LibreCat | DOI
 
[28]
2017 | Journal Article | LibreCat-ID: 13423
S. Tebi et al., “On-Surface Site-Selective Cyclization of Corrole Radicals,” ACS Nano, pp. 3383–3391, 2017, doi: 10.1021/acsnano.7b00766.
LibreCat | DOI
 
[27]
2017 | Journal Article | LibreCat-ID: 13425
M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance calculations for hydrogenated Si surfaces,” Physical Review B, vol. 95, no. 12, 2017, doi: 10.1103/physrevb.95.125310.
LibreCat | DOI
 
[26]
2017 | Journal Article | LibreCat-ID: 13419
T. Frigge et al., “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” Nature, vol. 544, pp. 207–211, 2017, doi: 10.1038/nature21432.
LibreCat | DOI
 
[25]
2017 | Journal Article | LibreCat-ID: 13422
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W. G. Schmidt, and S. Herres-Pawlis, “[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus,” Journal of Computational Chemistry, pp. 1752–1761, 2017, doi: 10.1002/jcc.24798.
LibreCat | DOI
 
[24]
2017 | Journal Article | LibreCat-ID: 13417
A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017, doi: 10.1002/jcc.24878.
LibreCat | DOI
 
[23]
2017 | Journal Article | LibreCat-ID: 13803
P. Giannozzi et al., “Advanced capabilities for materials modelling with Quantum ESPRESSO,” Journal of Physics: Condensed Matter, vol. 29, no. 46, Art. no. 465901, 2017, doi: 10.1088/1361-648x/aa8f79.
LibreCat | DOI
 
[22]
2016 | Journal Article | LibreCat-ID: 10024 | OA
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects,” Physical Review B, vol. 93, no. 7, Art. no. 075205, 2016, doi: 10.1103/PhysRevB.93.075205.
LibreCat | Files available | DOI | WoS
 
[21]
2016 | Journal Article | LibreCat-ID: 13476
N. J. Vollmers et al., “Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State,” Inorganic Chemistry, vol. 55, pp. 11694–11706, 2016, doi: 10.1021/acs.inorgchem.6b01704.
LibreCat | DOI
 
[20]
2016 | Journal Article | LibreCat-ID: 13477
M. Witte et al., “Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, no. 23–24, pp. 2181–2192, 2016, doi: 10.1002/jcc.24439.
LibreCat | DOI
 
[19]
2016 | Journal Article | LibreCat-ID: 13479
A. Lücke et al., “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles,” The Journal of Physical Chemistry B, vol. 120, pp. 5572–5580, 2016, doi: 10.1021/acs.jpcb.6b03598.
LibreCat | DOI
 
[18]
2016 | Journal Article | LibreCat-ID: 13487
M. Witte, U. Gerstmann, A. Neuba, G. Henkel, and W. G. Schmidt, “Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, pp. 1005–1018, 2016, doi: 10.1002/jcc.24289.
LibreCat | DOI
 
[17]
2015 | Journal Article | LibreCat-ID: 13493
S. Müllegger et al., “Mechanism for nuclear and electron spin excitation by radio frequency current,” Physical Review B, vol. 92, no. 22, 2015, doi: 10.1103/physrevb.92.220418.
LibreCat | DOI
 
[16]
2015 | Journal Article | LibreCat-ID: 13502
C. Klein et al., “Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films,” Physical Review B, vol. 91, no. 19, 2015, doi: 10.1103/physrevb.91.195441.
LibreCat | DOI
 
[15]
2015 | Journal Article | LibreCat-ID: 13500
A. Lücke, W. G. Schmidt, E. Rauls, F. Ortmann, and U. Gerstmann, “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT,” The Journal of Physical Chemistry B, vol. 119, pp. 6481–6491, 2015, doi: 10.1021/acs.jpcb.5b03615.
LibreCat | DOI
 
[14]
2014 | Journal Article | LibreCat-ID: 13513
U. Gerstmann, N. J. Vollmers, A. Lücke, M. Babilon, and W. G. Schmidt, “Rashba splitting and relativistic energy shifts in In/Si(111) nanowires,” Physical Review B, vol. 89, no. 16, 2014, doi: 10.1103/physrevb.89.165431.
LibreCat | DOI
 
[13]
2013 | Journal Article | LibreCat-ID: 13528
B. M. George et al., “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells,” Physical Review Letters, vol. 110, no. 13, 2013, doi: 10.1103/physrevlett.110.136803.
LibreCat | DOI
 
[12]
2013 | Book Chapter | LibreCat-ID: 18475
A. Riefer et al., “Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations,” in High Performance Computing in Science and Engineering ‘13, W. E. Nagel, D. H. Kröner, and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.
LibreCat | Files available | DOI | WoS
 
[11]
2012 | Journal Article | LibreCat-ID: 13820
W. G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and U. Gerstmann, “In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition,” physica status solidi (b), vol. 249, no. 2, pp. 343–359, 2012, doi: 10.1002/pssb.201100457.
LibreCat | DOI
 
[10]
2011 | Journal Article | LibreCat-ID: 13566
F. Hoehne et al., “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures,” Physical Review Letters, vol. 106, no. 19, 2011, doi: 10.1103/physrevlett.106.196101.
LibreCat | DOI
 
[9]
2011 | Journal Article | LibreCat-ID: 13567
A. Konopka et al., “Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors,” Optical Materials, vol. 33, pp. 1041–1044, 2011, doi: 10.1016/j.optmat.2010.12.005.
LibreCat | DOI
 
[8]
2010 | Journal Article | LibreCat-ID: 13574
U. Gerstmann, M. Rohrmüller, F. Mauri, and W. G. Schmidt, “Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces,” physica status solidi (c), vol. 7, no. 2, pp. 157–160, 2010, doi: 10.1002/pssc.200982462.
LibreCat | DOI
 
[7]
2010 | Journal Article | LibreCat-ID: 13656
C. Bihler et al., “Manganese-hydrogen complexes inGa1−xMnxN,” Physical Review B, vol. 80, no. 20, 2010, doi: 10.1103/physrevb.80.205205.
LibreCat | DOI
 
[6]
2010 | Journal Article | LibreCat-ID: 13837
A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann, “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC,” Materials Science Forum, vol. 645–648, pp. 403–406, 2010, doi: 10.4028/www.scientific.net/msf.645-648.403.
LibreCat | DOI
 
[5]
2010 | Journal Article | LibreCat-ID: 13835
A. Scholle et al., “Magnetic characterization of conductance electrons in GaN,” physica status solidi (b), vol. 247, no. 7, pp. 1728–1731, 2010, doi: 10.1002/pssb.200983582.
LibreCat | DOI
 
[4]
2009 | Journal Article | LibreCat-ID: 13583
A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann, “Vacancy clusters created via room temperature irradiation in 6H-SiC,” Physica B: Condensed Matter, vol. 404, pp. 4742–4744, 2009, doi: 10.1016/j.physb.2009.08.123.
LibreCat | DOI
 
[3]
2009 | Journal Article | LibreCat-ID: 13657
S. Sanna, W. G. Schmidt, Th. Frauenheim, and U. Gerstmann, “Rare-earth defect pairs in GaN: LDA+U calculations,” Physical Review B, vol. 80, no. 10, 2009, doi: 10.1103/physrevb.80.104120.
LibreCat | DOI
 
[2]
2009 | Journal Article | LibreCat-ID: 13802
P. Giannozzi et al., “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” Journal of Physics: Condensed Matter, vol. 21, no. 39, Art. no. 395502, 2009, doi: 10.1088/0953-8984/21/39/395502.
LibreCat | DOI
 
[1]
2009 | Journal Article | LibreCat-ID: 13844
D. V. Savchenko et al., “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC,” Materials Science Forum, vol. 615–617, pp. 343–346, 2009, doi: 10.4028/www.scientific.net/msf.615-617.343.
LibreCat | DOI
 
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[88]
2025 | Journal Article | LibreCat-ID: 60565
A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Microscopic origin of gray tracks in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>,” Physical Review B, vol. 111, no. 10, Art. no. 104103, 2025, doi: 10.1103/physrevb.111.104103.
LibreCat | DOI
 
[87]
2025 | Journal Article | LibreCat-ID: 60566 | OA
A. Bocchini et al., “Mg dopants in lithium niobate (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LiNbO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>, LN): Defect models and impact on domain inversion,” Physical Review Materials, vol. 9, no. 7, Art. no. 074402, 2025, doi: 10.1103/5wz1-bjyr.
LibreCat | Files available | DOI | Download (ext.)
 
[86]
2025 | Journal Article | LibreCat-ID: 58642
V. Devaraj et al., “Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror,” Nanoscale Horizons, vol. 10, pp. 537–548, 2025, doi: 10.1039/d4nh00546e.
LibreCat | DOI
 
[85]
2025 | Journal Article | LibreCat-ID: 61356
T. Biktagirov, U. Gerstmann, and W. G. Schmidt, “Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters,” Nanoscale, vol. 17, no. 11, pp. 6884–6891, 2025, doi: 10.1039/d4nr03904a.
LibreCat | DOI
 
[84]
2025 | Journal Article | LibreCat-ID: 60568 | OA
A. Bocchini, S. Kollmann, U. Gerstmann, W. G. Schmidt, and G. Grundmeier, “Phosphonic acid adsorption on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si23.svg" display="inline" id="d1e564"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si24.svg" display="inline" id="d1e569"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si25.svg" display="inline" id="d1e577"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> surfaces,” Surface Science, vol. 760, Art. no. 122776, 2025, doi: 10.1016/j.susc.2025.122776.
LibreCat | DOI | Download (ext.)
 
[83]
2025 | Journal Article | LibreCat-ID: 61353
K. L. Franzke, W. G. Schmidt, and U. Gerstmann, “Finite-size and relativistic effects onto hyperfine interaction of muonic hydrogen,” Journal of Physics: Conference Series, vol. 3027, no. 1, Art. no. 012001, 2025, doi: 10.1088/1742-6596/3027/1/012001.
LibreCat | DOI
 
[82]
2025 | Conference Paper | LibreCat-ID: 61352
V. Devaraj et al., “Dynamic and Reversible Plasmonic Nanogaps From Isolated Dimer Nanoparticles via Self-Assembly,” 2025, doi: 10.1109/cleo/europe-eqec65582.2025.11109762.
LibreCat | DOI
 
[81]
2024 | Journal Article | LibreCat-ID: 61357
M. Krenz, S. Sanna, U. Gerstmann, and W. G. Schmidt, “Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells,” The Journal of Physical Chemistry C, vol. 128, no. 41, pp. 17774–17778, 2024, doi: 10.1021/acs.jpcc.4c05446.
LibreCat | DOI
 
[80]
2024 | Journal Article | LibreCat-ID: 54868
M. Groll et al., “DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging,” Small, 2024, doi: 10.1002/smll.202311635.
LibreCat | DOI
 
[79]
2024 | Journal Article | LibreCat-ID: 54856
K. Franzke, W. G. Schmidt, and U. Gerstmann, “Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures,” Journal of Physics: Conference Series, vol. 2701, no. 1, Art. no. 012094, 2024, doi: 10.1088/1742-6596/2701/1/012094.
LibreCat | DOI
 
[78]
2024 | Journal Article | LibreCat-ID: 54865
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface,” Physical Review Letters, vol. 132, no. 7, Art. no. 076201, 2024, doi: 10.1103/physrevlett.132.076201.
LibreCat | DOI
 
[77]
2023 | Journal Article | LibreCat-ID: 47997 | OA
S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family,” Crystals, vol. 13, no. 10, Art. no. 1423, 2023, doi: 10.3390/cryst13101423.
LibreCat | DOI | Download (ext.)
 
[76]
2023 | Journal Article | LibreCat-ID: 54852
S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family,” Crystals, vol. 13, no. 10, Art. no. 1423, 2023, doi: 10.3390/cryst13101423.
LibreCat | DOI
 
[75]
2023 | Journal Article | LibreCat-ID: 54854
A. Bocchini, Y. Xie, W. G. Schmidt, and U. Gerstmann, “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles,” Crystals, vol. 14, no. 1, Art. no. 5, 2023, doi: 10.3390/cryst14010005.
LibreCat | DOI
 
[74]
2023 | Journal Article | LibreCat-ID: 54853
F. F. Murzakhanov et al., “14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study,” Journal of Applied Physics, vol. 134, no. 12, 2023, doi: 10.1063/5.0170099.
LibreCat | DOI
 
[73]
2023 | Journal Article | LibreCat-ID: 45764 | OA
S. Badalov, A. Bocchini, R. Wilhelm, A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT,” Materials Research Express, doi: 10.1088/2053-1591/ace0fa.
LibreCat | Files available | DOI | Download (ext.)
 
[72]
2023 | Conference Paper | LibreCat-ID: 61362
C. Eigner et al., “Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance,” 2023, doi: 10.1364/cleo_at.2023.jw2a.57.
LibreCat | DOI
 
[71]
2022 | Journal Article | LibreCat-ID: 54849
A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons,” physica status solidi (b), vol. 260, no. 2, 2022, doi: 10.1002/pssb.202200453.
LibreCat | DOI
 
[70]
2022 | Journal Article | LibreCat-ID: 37711
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Bound polaron formation in lithium niobate from ab initio molecular dynamics,” Applied Physics A, vol. 128, p. 480, 2022, doi: 10.1007/s00339-022-05577-y.
LibreCat | DOI
 
[69]
2022 | Journal Article | LibreCat-ID: 33484 | OA
L. Padberg et al., “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking,” Crystals, vol. 12, p. 1359, 2022, doi: 10.3390/cryst12101359.
LibreCat | DOI | Download (ext.)
 
[68]
2022 | Journal Article | LibreCat-ID: 33965 | OA
A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, and W. G. Schmidt, “Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory,” Phys. Rev. Materials, vol. 6, p. 105401, 2022, doi: 10.1103/PhysRevMaterials.6.105401.
LibreCat | Files available | DOI | Download (ext.)
 
[67]
2022 | Journal Article | LibreCat-ID: 31254
A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT,” Phys. Rev. B, vol. 105, p. 205118, 2022, doi: 10.1103/PhysRevB.105.205118.
LibreCat | DOI
 
[66]
2022 | Journal Article | LibreCat-ID: 44088 | OA
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate,” Crystals, vol. 12, no. 11, Art. no. 1586, 2022, doi: 10.3390/cryst12111586.
LibreCat | Files available | DOI | WoS
 
[65]
2022 | Journal Article | LibreCat-ID: 37713
F. F. Murzakhanov et al., “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN,” Nano Letters, vol. 22, no. 7, pp. 2718–2724, 2022, doi: 10.1021/acs.nanolett.1c04610.
LibreCat | DOI
 
[64]
2022 | Book Chapter | LibreCat-ID: 30288
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” in New Trends in Lithium Niobate: From Bulk to Nanocrystals, G. Corradi and L. Kovács, Eds. Basel: MDPI, 2022, pp. 231–248.
LibreCat | DOI
 
[63]
2021 | Journal Article | LibreCat-ID: 29748
D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, and C. Tegenkamp, “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene,” The Journal of Physical Chemistry C, vol. 125, no. 36, pp. 20087–20093, 2021, doi: 10.1021/acs.jpcc.1c06320.
LibreCat | DOI
 
[62]
2021 | Journal Article | LibreCat-ID: 21946 | OA
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” Crystals, vol. 11, p. 542, 2021, doi: 10.3390/cryst11050542.
LibreCat | Files available | DOI | WoS
 
[61]
2021 | Journal Article | LibreCat-ID: 22881
T. T. N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, and U. Gerstmann, “Impact of screening and relaxation on weakly coupled two-dimensional heterostructures,” Physical Review B, vol. 103, p. L201408, 2021, doi: 10.1103/physrevb.103.l201408.
LibreCat | DOI
 
[60]
2021 | Journal Article | LibreCat-ID: 24975
M. Franz et al., “Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon,” Nature Chemistry, pp. 828–835, 2021, doi: 10.1038/s41557-021-00721-2.
LibreCat | DOI
 
[59]
2021 | Journal Article | LibreCat-ID: 23418 | OA
A. L. Kozub, A. Schindlmayr, U. Gerstmann, and W. G. Schmidt, “Polaronic enhancement of second-harmonic generation in lithium niobate,” Physical Review B, vol. 104, p. 174110, 2021, doi: 10.1103/PhysRevB.104.174110.
LibreCat | Files available | DOI | WoS | arXiv
 
[58]
2021 | Journal Article | LibreCat-ID: 40250
M. Jain, U. Gerstmann, W. G. Schmidt, and H. Aldahhak, “Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111),” Journal of Computational Chemistry, vol. 43, no. 6, pp. 413–420, 2021, doi: 10.1002/jcc.26801.
LibreCat | DOI
 
[57]
2021 | Journal Article | LibreCat-ID: 29747
H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W. G. Schmidt, and T. Biktagirov, “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC,” Nano Letters, vol. 21, no. 19, pp. 8119–8125, 2021, doi: 10.1021/acs.nanolett.1c02564.
LibreCat | DOI
 
[56]
2021 | Journal Article | LibreCat-ID: 29749
F. F. Murzakhanov et al., “Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC,” Physical Review B, vol. 103, p. 245203, 2021, doi: 10.1103/physrevb.103.245203.
LibreCat | DOI
 
[55]
2021 | Journal Article | LibreCat-ID: 22010
H. Aldahhak et al., “Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy,” Physical Review B, vol. 103, p. 035303, 2021, doi: 10.1103/physrevb.103.035303.
LibreCat | DOI
 
[54]
2020 | Journal Article | LibreCat-ID: 19190 | OA
F. Schmidt et al., “Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations,” Physical Review Research, vol. 2, no. 4, Art. no. 043002, 2020, doi: 10.1103/PhysRevResearch.2.043002.
LibreCat | Files available | DOI | WoS
 
[53]
2020 | Journal Article | LibreCat-ID: 17066
H. Aldahhak et al., “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures,” The Journal of Physical Chemistry C, no. 124, pp. 6090–6102, 2020, doi: 10.1021/acs.jpcc.9b11116.
LibreCat | DOI
 
[52]
2020 | Journal Article | LibreCat-ID: 17069
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, vol. 2, no. 2, 2020, doi: 10.1103/physrevresearch.2.022024.
LibreCat | DOI
 
[51]
2020 | Journal Article | LibreCat-ID: 19194
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, 2020, doi: 10.1103/physrevresearch.2.022024.
LibreCat | DOI
 
[50]
2020 | Journal Article | LibreCat-ID: 19193
J. Niederhausen, R. W. MacQueen, K. Lips, H. Aldahhak, W. G. Schmidt, and U. Gerstmann, “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon,” Langmuir, pp. 9099–9113, 2020, doi: 10.1021/acs.langmuir.0c01154.
LibreCat | DOI
 
[49]
2020 | Journal Article | LibreCat-ID: 19654
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory,” ACS Omega, pp. 24057–24063, 2020, doi: 10.1021/acsomega.0c03483.
LibreCat | DOI
 
[48]
2020 | Journal Article | LibreCat-ID: 40444
H. J. von Bardeleben, E. Rauls, and U. Gerstmann, “Carbon vacancy-related centers in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> properties and structural transformation,” Physical Review B, vol. 101, no. 18, Art. no. 184108, 2020, doi: 10.1103/physrevb.101.184108.
LibreCat | DOI
 
[47]
2020 | Journal Article | LibreCat-ID: 17070
M. Navickas et al., “Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework,” Physical Chemistry Chemical Physics, vol. 22, pp. 8513–8521, 2020, doi: 10.1039/d0cp01612h.
LibreCat | DOI
 
[46]
2020 | Journal Article | LibreCat-ID: 29745
T. Biktagirov and U. Gerstmann, “Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids,” Physical Review Research, vol. 2, no. 2, Art. no. 023071, 2020, doi: 10.1103/physrevresearch.2.023071.
LibreCat | DOI
 
[45]
2020 | Journal Article | LibreCat-ID: 20682
A. Bocchini, C. Eigner, C. Silberhorn, W. G. Schmidt, and U. Gerstmann, “Understanding gray track formation in KTP: Ti^3+ centers studied from first principles,” Phys. Rev. Materials, vol. 4, p. 124402, 2020, doi: 10.1103/PhysRevMaterials.4.124402.
LibreCat | DOI
 
[44]
2020 | Journal Article | LibreCat-ID: 29744
M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W. G. Schmidt, and R. Wilhelm, “A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide,” RSC Advances, vol. 10, no. 70, pp. 42930–42937, 2020, doi: 10.1039/d0ra08749a.
LibreCat | DOI
 
[43]
2020 | Journal Article | LibreCat-ID: 17068
C. Braun et al., “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces,” Physical Review Letters, vol. 124, no. 14, 2020, doi: 10.1103/physrevlett.124.146802.
LibreCat | DOI
 
[42]
2019 | Journal Article | LibreCat-ID: 13294
F. H. Cho, Z. Peng, T. Biktagirov, U. Gerstmann, and S. Takahashi, “Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation,” The Journal of Chemical Physics, vol. 150, no. 13, p. 134702, 2019.
LibreCat | DOI
 
[41]
2019 | Journal Article | LibreCat-ID: 13295
H. J. von Bardeleben et al., “Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study,” APL Materials, vol. 7, 2019.
LibreCat | DOI
 
[40]
2019 | Journal Article | LibreCat-ID: 29746
C. W. Nicholson et al., “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,” Physical Review B, vol. 99, no. 15, Art. no. 155107, 2019, doi: 10.1103/physrevb.99.155107.
LibreCat | DOI
 
[39]
2019 | Journal Article | LibreCat-ID: 13365 | OA
S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,” Journal of Physics: Materials, vol. 2, p. 045003, 2019, doi: 10.1088/2515-7639/ab29ba.
LibreCat | Files available | DOI | WoS
 
[38]
2019 | Journal Article | LibreCat-ID: 13429 | OA
A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium vacancies in KTP calculated from first principles,” Journal of Physics: Condensed Matter, vol. 31, p. 385401, 2019, doi: 10.1088/1361-648x/ab295c.
LibreCat | DOI | Download (ext.)
 
[37]
2018 | Journal Article | LibreCat-ID: 13291
S. A. Zargaleh et al., “Electron Paramagnetic Resonance Tagged High-Resolution Excitation Spectroscopy of NV-Centers in 4H-SiC,” Phys. Rev. B, vol. 98, no. 21, p. 214113, 2018.
LibreCat | DOI
 
[36]
2018 | Journal Article | LibreCat-ID: 10016
M. Paszkiewicz et al., “Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis,” The Journal of Physical Chemistry Letters, pp. 6412–6420, 2018.
LibreCat | DOI
 
[35]
2018 | Journal Article | LibreCat-ID: 10019
H. Aldahhak et al., “Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111),” Chemistry - A European Journal, pp. 6787–6797, 2018.
LibreCat | DOI
 
[34]
2018 | Journal Article | LibreCat-ID: 13405
P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,” Journal of Computational Chemistry, pp. 712–716, 2018, doi: 10.1002/jcc.25641.
LibreCat | DOI
 
[33]
2018 | Journal Article | LibreCat-ID: 13403
T. Biktagirov et al., “Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC,” Physical Review B, vol. 98, no. 19, 2018, doi: 10.1103/physrevb.98.195204.
LibreCat | DOI
 
[32]
2018 | Journal Article | LibreCat-ID: 13404
C. Braun, U. Gerstmann, and W. G. Schmidt, “Spin pairing versus spin chains at Si(553)-Au surfaces,” Physical Review B, vol. 98, no. 12, 2018, doi: 10.1103/physrevb.98.121402.
LibreCat | DOI
 
[31]
2018 | Journal Article | LibreCat-ID: 13409
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy,” Physical Review B, vol. 97, no. 11, 2018, doi: 10.1103/physrevb.97.115135.
LibreCat | DOI
 
[30]
2017 | Journal Article | LibreCat-ID: 13290
N. Bouldi et al., “X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra,” Physical Review B, vol. 96, no. 8, p. 085123, 2017.
LibreCat | DOI
 
[29]
2017 | Journal Article | LibreCat-ID: 13424
H. Aldahhak et al., “X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization,” The Journal of Physical Chemistry C, vol. 121, pp. 2192–2200, 2017, doi: 10.1021/acs.jpcc.6b09935.
LibreCat | DOI
 
[28]
2017 | Journal Article | LibreCat-ID: 13423
S. Tebi et al., “On-Surface Site-Selective Cyclization of Corrole Radicals,” ACS Nano, pp. 3383–3391, 2017, doi: 10.1021/acsnano.7b00766.
LibreCat | DOI
 
[27]
2017 | Journal Article | LibreCat-ID: 13425
M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance calculations for hydrogenated Si surfaces,” Physical Review B, vol. 95, no. 12, 2017, doi: 10.1103/physrevb.95.125310.
LibreCat | DOI
 
[26]
2017 | Journal Article | LibreCat-ID: 13419
T. Frigge et al., “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” Nature, vol. 544, pp. 207–211, 2017, doi: 10.1038/nature21432.
LibreCat | DOI
 
[25]
2017 | Journal Article | LibreCat-ID: 13422
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W. G. Schmidt, and S. Herres-Pawlis, “[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus,” Journal of Computational Chemistry, pp. 1752–1761, 2017, doi: 10.1002/jcc.24798.
LibreCat | DOI
 
[24]
2017 | Journal Article | LibreCat-ID: 13417
A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017, doi: 10.1002/jcc.24878.
LibreCat | DOI
 
[23]
2017 | Journal Article | LibreCat-ID: 13803
P. Giannozzi et al., “Advanced capabilities for materials modelling with Quantum ESPRESSO,” Journal of Physics: Condensed Matter, vol. 29, no. 46, Art. no. 465901, 2017, doi: 10.1088/1361-648x/aa8f79.
LibreCat | DOI
 
[22]
2016 | Journal Article | LibreCat-ID: 10024 | OA
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects,” Physical Review B, vol. 93, no. 7, Art. no. 075205, 2016, doi: 10.1103/PhysRevB.93.075205.
LibreCat | Files available | DOI | WoS
 
[21]
2016 | Journal Article | LibreCat-ID: 13476
N. J. Vollmers et al., “Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State,” Inorganic Chemistry, vol. 55, pp. 11694–11706, 2016, doi: 10.1021/acs.inorgchem.6b01704.
LibreCat | DOI
 
[20]
2016 | Journal Article | LibreCat-ID: 13477
M. Witte et al., “Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, no. 23–24, pp. 2181–2192, 2016, doi: 10.1002/jcc.24439.
LibreCat | DOI
 
[19]
2016 | Journal Article | LibreCat-ID: 13479
A. Lücke et al., “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles,” The Journal of Physical Chemistry B, vol. 120, pp. 5572–5580, 2016, doi: 10.1021/acs.jpcb.6b03598.
LibreCat | DOI
 
[18]
2016 | Journal Article | LibreCat-ID: 13487
M. Witte, U. Gerstmann, A. Neuba, G. Henkel, and W. G. Schmidt, “Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, pp. 1005–1018, 2016, doi: 10.1002/jcc.24289.
LibreCat | DOI
 
[17]
2015 | Journal Article | LibreCat-ID: 13493
S. Müllegger et al., “Mechanism for nuclear and electron spin excitation by radio frequency current,” Physical Review B, vol. 92, no. 22, 2015, doi: 10.1103/physrevb.92.220418.
LibreCat | DOI
 
[16]
2015 | Journal Article | LibreCat-ID: 13502
C. Klein et al., “Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films,” Physical Review B, vol. 91, no. 19, 2015, doi: 10.1103/physrevb.91.195441.
LibreCat | DOI
 
[15]
2015 | Journal Article | LibreCat-ID: 13500
A. Lücke, W. G. Schmidt, E. Rauls, F. Ortmann, and U. Gerstmann, “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT,” The Journal of Physical Chemistry B, vol. 119, pp. 6481–6491, 2015, doi: 10.1021/acs.jpcb.5b03615.
LibreCat | DOI
 
[14]
2014 | Journal Article | LibreCat-ID: 13513
U. Gerstmann, N. J. Vollmers, A. Lücke, M. Babilon, and W. G. Schmidt, “Rashba splitting and relativistic energy shifts in In/Si(111) nanowires,” Physical Review B, vol. 89, no. 16, 2014, doi: 10.1103/physrevb.89.165431.
LibreCat | DOI
 
[13]
2013 | Journal Article | LibreCat-ID: 13528
B. M. George et al., “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells,” Physical Review Letters, vol. 110, no. 13, 2013, doi: 10.1103/physrevlett.110.136803.
LibreCat | DOI
 
[12]
2013 | Book Chapter | LibreCat-ID: 18475
A. Riefer et al., “Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations,” in High Performance Computing in Science and Engineering ‘13, W. E. Nagel, D. H. Kröner, and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.
LibreCat | Files available | DOI | WoS
 
[11]
2012 | Journal Article | LibreCat-ID: 13820
W. G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and U. Gerstmann, “In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition,” physica status solidi (b), vol. 249, no. 2, pp. 343–359, 2012, doi: 10.1002/pssb.201100457.
LibreCat | DOI
 
[10]
2011 | Journal Article | LibreCat-ID: 13566
F. Hoehne et al., “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures,” Physical Review Letters, vol. 106, no. 19, 2011, doi: 10.1103/physrevlett.106.196101.
LibreCat | DOI
 
[9]
2011 | Journal Article | LibreCat-ID: 13567
A. Konopka et al., “Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors,” Optical Materials, vol. 33, pp. 1041–1044, 2011, doi: 10.1016/j.optmat.2010.12.005.
LibreCat | DOI
 
[8]
2010 | Journal Article | LibreCat-ID: 13574
U. Gerstmann, M. Rohrmüller, F. Mauri, and W. G. Schmidt, “Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces,” physica status solidi (c), vol. 7, no. 2, pp. 157–160, 2010, doi: 10.1002/pssc.200982462.
LibreCat | DOI
 
[7]
2010 | Journal Article | LibreCat-ID: 13656
C. Bihler et al., “Manganese-hydrogen complexes inGa1−xMnxN,” Physical Review B, vol. 80, no. 20, 2010, doi: 10.1103/physrevb.80.205205.
LibreCat | DOI
 
[6]
2010 | Journal Article | LibreCat-ID: 13837
A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann, “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC,” Materials Science Forum, vol. 645–648, pp. 403–406, 2010, doi: 10.4028/www.scientific.net/msf.645-648.403.
LibreCat | DOI
 
[5]
2010 | Journal Article | LibreCat-ID: 13835
A. Scholle et al., “Magnetic characterization of conductance electrons in GaN,” physica status solidi (b), vol. 247, no. 7, pp. 1728–1731, 2010, doi: 10.1002/pssb.200983582.
LibreCat | DOI
 
[4]
2009 | Journal Article | LibreCat-ID: 13583
A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann, “Vacancy clusters created via room temperature irradiation in 6H-SiC,” Physica B: Condensed Matter, vol. 404, pp. 4742–4744, 2009, doi: 10.1016/j.physb.2009.08.123.
LibreCat | DOI
 
[3]
2009 | Journal Article | LibreCat-ID: 13657
S. Sanna, W. G. Schmidt, Th. Frauenheim, and U. Gerstmann, “Rare-earth defect pairs in GaN: LDA+U calculations,” Physical Review B, vol. 80, no. 10, 2009, doi: 10.1103/physrevb.80.104120.
LibreCat | DOI
 
[2]
2009 | Journal Article | LibreCat-ID: 13802
P. Giannozzi et al., “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” Journal of Physics: Condensed Matter, vol. 21, no. 39, Art. no. 395502, 2009, doi: 10.1088/0953-8984/21/39/395502.
LibreCat | DOI
 
[1]
2009 | Journal Article | LibreCat-ID: 13844
D. V. Savchenko et al., “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC,” Materials Science Forum, vol. 615–617, pp. 343–346, 2009, doi: 10.4028/www.scientific.net/msf.615-617.343.
LibreCat | DOI
 
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