SKM 2023 – wissenschaftliches Programm
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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur
KFM 13: Polar Oxide Crystals and Solid Solutions I
KFM 13.1: Vortrag
Donnerstag, 30. März 2023, 10:00–10:20, POT 106
Polaronic structures in LiNbO3 and LiTaO3 modelled from first principles — •Nils Andre Schäfer and Simone Sanna — Institute for Theoretical Physics, Justus Liebig University Giessen, Germany
Polaronic defects impact among other properties the optical response of LiNbO3 (LN). Changes in their optical properties are of interest for the applications of LN in optoelectronics. These are relatively well known in LN but in LiTaO3 (LT) less so. In order to improve our knowledge of polaronic structures in LT, we modeled polarons in LN and LT from first principles using the DFT+U method as implemented in VASP.
We explore different microscopic polaronic structures in both polar oxides with respect to changes in their electronic band structures and optical properties, especially with respect to Jahn-Teller distortions. Similarities and differences between different polaronic defects and both compounds are discussed as well.