Dresden 2020 – wissenschaftliches Programm
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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur
KFM 15: Postersession KFM
KFM 15.1: Poster
Donnerstag, 19. März 2020, 16:00–18:30, P2/1OG
Defect physics in LiTaO3 — •Mike N. Piontek and Simone Sanna — Insitut für Theoretische Physik und Center for Materials Research, Justus-Liebig-Universität Gießen, 35392 Gießen, Germany
While the defect physics of LiNbO3 has been object of many investigations, the nature of point defects in the isomorphic and isoelectronic LiTaO3 is much less known. Although the existence of small bound polarons [1,2] in LiTaO3 might be expected due to the high lattice polarizability, the verification of this assumption is still missing. In this work we provide the atomistic description of small bound polarons TaLi5+/4+ in LiTaO3 and of many other point defects such as Ta and Li vacancies. The calculations performed within density functional theory with Hubbard corrections predict the large lattice relaxation of the oxygen ligands associated to the electronic capture at the antisite center, which can be interpreted as due to the polaron formation. The relative formation energies of the investigated defects closely mirror those of corresponding defects in LiNbO3 [3], suggesting a rather similar defect physics in the two materials. [1] O. F. Schirmer et al., J. Phys.: Condens. Matter 21, 123201 (2009). [2] F. Freytag et al., Nature Scientific Reports 6, 36929 (2016). [3] Y. Li, W. G. Schmidt, S, Sanna, Phys. Rev. B 89, 094111 (2014).