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347 Publications
2022 | Journal Article | LibreCat-ID: 37713
Murzakhanov FF, Mamin GV, Orlinskii SB, et al. Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN. Nano Letters. 2022;22(7):2718-2724. doi:10.1021/acs.nanolett.1c04610
LibreCat
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2022 | Journal Article | LibreCat-ID: 33965 | 
Bocchini A, Gerstmann U, Bartley T, Steinrück H-G, Henkel G, Schmidt WG. Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. Phys Rev Materials. 2022;6:105401. doi:10.1103/PhysRevMaterials.6.105401
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2022 | Journal Article | LibreCat-ID: 31254
Bocchini A, Gerstmann U, Schmidt WG. Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. Phys Rev B. 2022;105:205118. doi:10.1103/PhysRevB.105.205118
LibreCat
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2022 | Journal Article | LibreCat-ID: 44088 |
Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate. Crystals. 2022;12(11). doi:10.3390/cryst12111586
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2021 | Journal Article | LibreCat-ID: 29747
Jurgen von Bardeleben H, Cantin J-L, Gerstmann U, Schmidt WG, Biktagirov T. Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC. Nano Letters. 2021;21(19):8119-8125. doi:10.1021/acs.nanolett.1c02564
LibreCat
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2021 | Journal Article | LibreCat-ID: 29748
Slawig D, Gruschwitz M, Gerstmann U, Rauls E, Tegenkamp C. Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. The Journal of Physical Chemistry C. 2021;125(36):20087-20093. doi:10.1021/acs.jpcc.1c06320
LibreCat
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2021 | Journal Article | LibreCat-ID: 40250
Jain M, Gerstmann U, Schmidt WG, Aldahhak H. Adatom mediated adsorption of <scp>N‐heterocyclic</scp> carbenes on Cu(111) and Au(111). Journal of Computational Chemistry. 2021;43(6):413-420. doi:10.1002/jcc.26801
LibreCat
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2021 | Journal Article | LibreCat-ID: 21946 |
Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. Crystals. 2021;11:542. doi:10.3390/cryst11050542
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2021 | Journal Article | LibreCat-ID: 29749
Murzakhanov FF, Yavkin BV, Mamin GV, et al. Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC. Physical Review B. 2021;103:245203. doi:10.1103/physrevb.103.245203
LibreCat
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2021 | Journal Article | LibreCat-ID: 22010
Aldahhak H, Hogan C, Lindner S, et al. Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy. Physical Review B. 2021;103:035303. doi:10.1103/physrevb.103.035303
LibreCat
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2021 | Journal Article | LibreCat-ID: 22881
Nguyen TTN, Sollfrank T, Tegenkamp C, Rauls E, Gerstmann U. Impact of screening and relaxation on weakly coupled two-dimensional heterostructures. Physical Review B. 2021;103:L201408. doi:10.1103/physrevb.103.l201408
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2021 | Journal Article | LibreCat-ID: 22310
Neufeld S, Bocchini A, Schmidt WG. Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. Physical Review Materials. Published online 2021. doi:10.1103/physrevmaterials.5.064407
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2021 | Journal Article | LibreCat-ID: 22008
Plaickner J, Speiser E, Braun C, Schmidt WG, Esser N, Sanna S. Surface localized phonon modes at the Si(553)-Au nanowire system. Physical Review B. Published online 2021. doi:10.1103/physrevb.103.115441
LibreCat
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2021 | Journal Article | LibreCat-ID: 40244
Meier L, Schmidt WG. GaInP/AlInP(001) Interfaces from Density Functional Theory. physica status solidi (b). 2021;259(1). doi:10.1002/pssb.202100462
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2021 | Journal Article | LibreCat-ID: 22009
Ruiz Alvarado IA, Karmo M, Runge E, Schmidt WG. InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory. ACS Omega. Published online 2021:6297-6304. doi:10.1021/acsomega.0c06019
LibreCat
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2021 | Journal Article | LibreCat-ID: 24975
Franz M, Chandola S, Koy M, et al. Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. Nature Chemistry. Published online 2021:828-835. doi:10.1038/s41557-021-00721-2
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2021 | Journal Article | LibreCat-ID: 23418 |
Kozub AL, Schindlmayr A, Gerstmann U, Schmidt WG. Polaronic enhancement of second-harmonic generation in lithium niobate. Physical Review B. 2021;104:174110. doi:10.1103/PhysRevB.104.174110
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2020 | Journal Article | LibreCat-ID: 40233
Meier L, Braun C, Hannappel T, Schmidt WG. Band Alignment at Ga x In 1– x P/Al y In 1– y P Alloy Interfaces from Hybrid Density Functional Theory Calculations. physica status solidi (b). 2020;258(2). doi:10.1002/pssb.202000463
LibreCat
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2020 | Journal Article | LibreCat-ID: 17067
Speiser E, Esser N, Halbig B, Geurts J, Schmidt WG, Sanna S. Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures. Surface Science Reports. 2020;75(1). doi:10.1016/j.surfrep.2020.100480
LibreCat
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2020 | Journal Article | LibreCat-ID: 19190 |
Schmidt F, Kozub AL, Biktagirov T, et al. Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research. 2020;2(4). doi:10.1103/PhysRevResearch.2.043002
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