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11 Publications
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.
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| DOI
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.
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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.
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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
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2022 | Journal Article | LibreCat-ID: 44088 | 
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.
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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
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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.
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2022 | Journal Article | LibreCat-ID: 33484 |
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.
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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.
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2022 | Journal Article | LibreCat-ID: 33965 |
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.
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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.
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