Please note that LibreCat no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
347 Publications
2022 | Journal Article | LibreCat-ID: 37713
Murzakhanov, F. F., Mamin, G. V., Orlinskii, S. B., Gerstmann, U., Schmidt, W. G., Biktagirov, T., Aharonovich, I., Gottscholl, A., Sperlich, A., Dyakonov, V., & Soltamov, V. A. (2022). Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN. Nano Letters, 22(7), 2718–2724. https://doi.org/10.1021/acs.nanolett.1c04610
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 33965 | 
Bocchini, A., Gerstmann, U., Bartley, T., Steinrück, H.-G., Henkel, G., & Schmidt, W. G. (2022). Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. Phys. Rev. Materials, 6, 105401. https://doi.org/10.1103/PhysRevMaterials.6.105401
LibreCat
| Files available
| DOI
| Download (ext.)
2022 | Journal Article | LibreCat-ID: 31254
Bocchini, A., Gerstmann, U., & Schmidt, W. G. (2022). Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. Phys. Rev. B, 105, 205118. https://doi.org/10.1103/PhysRevB.105.205118
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 44088 |
Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., & Schindlmayr, A. (2022). A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate. Crystals, 12(11), Article 1586. https://doi.org/10.3390/cryst12111586
LibreCat
| Files available
| DOI
| WoS
2021 | Journal Article | LibreCat-ID: 29747
Jurgen von Bardeleben, H., Cantin, J.-L., Gerstmann, U., Schmidt, W. G., & Biktagirov, T. (2021). Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC. Nano Letters, 21(19), 8119–8125. https://doi.org/10.1021/acs.nanolett.1c02564
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 29748
Slawig, D., Gruschwitz, M., Gerstmann, U., Rauls, E., & Tegenkamp, C. (2021). Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. The Journal of Physical Chemistry C, 125(36), 20087–20093. https://doi.org/10.1021/acs.jpcc.1c06320
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 40250
Jain, M., Gerstmann, U., Schmidt, W. G., & Aldahhak, H. (2021). Adatom mediated adsorption of <scp>N‐heterocyclic</scp> carbenes on Cu(111) and Au(111). Journal of Computational Chemistry, 43(6), 413–420. https://doi.org/10.1002/jcc.26801
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 21946 |
Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., & Schindlmayr, A. (2021). Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. Crystals, 11, 542. https://doi.org/10.3390/cryst11050542
LibreCat
| Files available
| DOI
| WoS
2021 | Journal Article | LibreCat-ID: 29749
Murzakhanov, F. F., Yavkin, B. V., Mamin, G. V., Orlinskii, S. B., von Bardeleben, H. J., Biktagirov, T., Gerstmann, U., & Soltamov, V. A. (2021). Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC. Physical Review B, 103, 245203. https://doi.org/10.1103/physrevb.103.245203
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 22010
Aldahhak, H., Hogan, C., Lindner, S., Appelfeller, S., Eisele, H., Schmidt, W. G., Dähne, M., Gerstmann, U., & Franz, M. (2021). Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy. Physical Review B, 103, 035303. https://doi.org/10.1103/physrevb.103.035303
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 22881
Nguyen, T. T. N., Sollfrank, T., Tegenkamp, C., Rauls, E., & Gerstmann, U. (2021). Impact of screening and relaxation on weakly coupled two-dimensional heterostructures. Physical Review B, 103, L201408. https://doi.org/10.1103/physrevb.103.l201408
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 22310
Neufeld, S., Bocchini, A., & Schmidt, W. G. (2021). Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. Physical Review Materials. https://doi.org/10.1103/physrevmaterials.5.064407
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 22008
Plaickner, J., Speiser, E., Braun, C., Schmidt, W. G., Esser, N., & Sanna, S. (2021). Surface localized phonon modes at the Si(553)-Au nanowire system. Physical Review B. https://doi.org/10.1103/physrevb.103.115441
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 40244
Meier, L., & Schmidt, W. G. (2021). GaInP/AlInP(001) Interfaces from Density Functional Theory. Physica Status Solidi (b), 259(1), Article 2100462. https://doi.org/10.1002/pssb.202100462
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 22009
Ruiz Alvarado, I. A., Karmo, M., Runge, E., & Schmidt, W. G. (2021). InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory. ACS Omega, 6297–6304. https://doi.org/10.1021/acsomega.0c06019
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 24975
Franz, M., Chandola, S., Koy, M., Zielinski, R., Aldahhak, H., Das, M., Freitag, M., Gerstmann, U., Liebig, D., Hoffmann, A. K., Rosin, M., Schmidt, W. G., Hogan, C., Glorius, F., Esser, N., & Dähne, M. (2021). Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. Nature Chemistry, 828–835. https://doi.org/10.1038/s41557-021-00721-2
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 23418 |
Kozub, A. L., Schindlmayr, A., Gerstmann, U., & Schmidt, W. G. (2021). Polaronic enhancement of second-harmonic generation in lithium niobate. Physical Review B, 104, 174110. https://doi.org/10.1103/PhysRevB.104.174110
LibreCat
| Files available
| DOI
| WoS
| arXiv
2020 | Journal Article | LibreCat-ID: 40233
Meier, L., Braun, C., Hannappel, T., & Schmidt, W. G. (2020). 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), 258(2), Article 2000463. https://doi.org/10.1002/pssb.202000463
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17067
Speiser, E., Esser, N., Halbig, B., Geurts, J., Schmidt, W. G., & Sanna, S. (2020). Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures. Surface Science Reports, 75(1), Article 100480. https://doi.org/10.1016/j.surfrep.2020.100480
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19190 |
Schmidt, F., Kozub, A. L., Biktagirov, T., Eigner, C., Silberhorn, C., Schindlmayr, A., Schmidt, W. G., & Gerstmann, U. (2020). Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research, 2(4), Article 043002. https://doi.org/10.1103/PhysRevResearch.2.043002
LibreCat
| Files available
| DOI
| WoS