TRR 142 - Subproject A11

Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles
A. Bocchini, Y. Xie, W.G. Schmidt, U. Gerstmann, Crystals 14 (2023).

Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures
K. Franzke, W.G. Schmidt, U. Gerstmann, Journal of Physics: Conference Series 2701 (2024).

Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface
M. Krenz, U. Gerstmann, W.G. Schmidt, Physical Review Letters 132 (2024).

DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe₂ by Differential Phase Contrast Imaging
M. Groll, J. Bürger, I. Caltzidis, K.D. Jöns, W.G. Schmidt, U. Gerstmann, J.K.N. Lindner, Small (2024).

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.

Bound polaron formation in lithium niobate from ab initio molecular dynamics
M. Krenz, U. Gerstmann, W.G. Schmidt, Applied Physics A 128 (2022) 480.

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.

Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V_B^– 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.

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.

Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT
A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118.

Microscopic origin of gray tracks in KTiOPO4
A. Bocchini, U. Gerstmann, W.G. Schmidt, Physical Review B 111 (2025).

Mg dopants in lithium niobate (LiNbO3, LN): Defect models and impact on domain inversion
A. Bocchini, M. Rüsing, L. Bollmers, S. Lengeling, P. Mues, L. Padberg, U. Gerstmann, C. Silberhorn, C. Eigner, W.G. Schmidt, Physical Review Materials 9 (2025).

Phosphonic acid adsorption on α-Bi2O3 surfaces
A. Bocchini, S. Kollmann, U. Gerstmann, W.G. Schmidt, G. Grundmeier, Surface Science 760 (2025).

Finite-size and relativistic effects onto hyperfine interaction of muonic hydrogen
K.L. Franzke, W.G. Schmidt, U. Gerstmann, Journal of Physics: Conference Series 3027 (2025).

Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters
T. Biktagirov, U. Gerstmann, W.G. Schmidt, Nanoscale 17 (2025) 6884–6891.

Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells
M. Krenz, S. Sanna, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry C 128 (2024) 17774–17778.

Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance
C. Eigner, L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, in: CLEO 2023, Optica Publishing Group, 2023.

A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 12 (2022).