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27 Publications
2022 | Book Chapter | LibreCat-ID: 30288
Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, in: G. Corradi, L. Kovács (Eds.), New Trends in Lithium Niobate: From Bulk to Nanocrystals, MDPI, Basel, 2022, pp. 231–248.
LibreCat
| DOI
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, in: G. Corradi, L. Kovács (Eds.), New Trends in Lithium Niobate: From Bulk to Nanocrystals, MDPI, Basel, 2022, pp. 231–248.
2022 | Journal Article | LibreCat-ID: 37711
Bound polaron formation in lithium niobate from ab initio molecular dynamics
M. Krenz, U. Gerstmann, W.G. Schmidt, Applied Physics A 128 (2022) 480.
LibreCat
| DOI
M. Krenz, U. Gerstmann, W.G. Schmidt, Applied Physics A 128 (2022) 480.
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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| DOI
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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: 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
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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: 29748
Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene
D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, C. Tegenkamp, The Journal of Physical Chemistry C 125 (2021) 20087–20093.
LibreCat
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D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, C. Tegenkamp, The Journal of Physical Chemistry C 125 (2021) 20087–20093.
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.
LibreCat
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| DOI
| WoS
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 11 (2021) 542.
2021 | Journal Article | LibreCat-ID: 29749
Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC
F.F. Murzakhanov, B.V. Yavkin, G.V. Mamin, S.B. Orlinskii, H.J. von Bardeleben, T. Biktagirov, U. Gerstmann, V.A. Soltamov, Physical Review B 103 (2021) 245203.
LibreCat
| DOI
F.F. Murzakhanov, B.V. Yavkin, G.V. Mamin, S.B. Orlinskii, H.J. von Bardeleben, T. Biktagirov, U. Gerstmann, V.A. Soltamov, Physical Review B 103 (2021) 245203.
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: 22881
Impact of screening and relaxation on weakly coupled two-dimensional heterostructures
T.T.N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, U. Gerstmann, Physical Review B 103 (2021) L201408.
LibreCat
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T.T.N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, U. Gerstmann, Physical Review B 103 (2021) L201408.
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.
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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.
LibreCat
| Files available
| DOI
| WoS
| arXiv
A.L. Kozub, A. Schindlmayr, U. Gerstmann, W.G. Schmidt, Physical Review B 104 (2021) 174110.
2020 | Journal Article | LibreCat-ID: 19190 |
Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations
F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).
LibreCat
| Files available
| DOI
| WoS
F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).
2020 | Journal Article | LibreCat-ID: 29744
A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide
M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W.G. Schmidt, R. Wilhelm, RSC Advances 10 (2020) 42930–42937.
LibreCat
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M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W.G. Schmidt, R. Wilhelm, RSC Advances 10 (2020) 42930–42937.
2020 | Journal Article | LibreCat-ID: 17066
Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures
H. Aldahhak, P. Powroźnik, P. Pander, W. Jakubik, F.B. Dias, W.G. Schmidt, U. Gerstmann, M. Krzywiecki, The Journal of Physical Chemistry C (2020) 6090–6102.
LibreCat
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H. Aldahhak, P. Powroźnik, P. Pander, W. Jakubik, F.B. Dias, W.G. Schmidt, U. Gerstmann, M. Krzywiecki, The Journal of Physical Chemistry C (2020) 6090–6102.
2020 | Journal Article | LibreCat-ID: 17068
Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces
C. Braun, S. Neufeld, U. Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, W.G. Schmidt, Physical Review Letters 124 (2020).
LibreCat
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C. Braun, S. Neufeld, U. Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, W.G. Schmidt, Physical Review Letters 124 (2020).
2020 | Journal Article | LibreCat-ID: 17069
Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).
LibreCat
| DOI
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).