Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation

Author(s)
Lorenzo Varrassi, Peitao Liu, Zeynep Ergönenc Yavas, Menno Bokdam, Georg Kresse, Cesare Franchini
Abstract

We present a systematic investigation of the role and importance of excitonic effects on the optical properties of transitions metal oxide perovskites. A representative set of 14 compounds has been selected, including 3d (SrTiO3, LaScO3, LaTiO3, LaVO3, LaCrO3, LaMnO3, LaFeO3, and SrMnO3), 4d (SrZrO3, SrTcO3, and Ca2RuO4) and 5d (SrHfO3, KTaO3, and NaOsO3) perovskites, covering a band gap ranging from 0.1 eV to 6.1 eV and exhibiting different electronic, structural, and magnetic properties. Optical conductivities and optical transitions including electron-hole interactions are calculated through the solution of the Bethe-Salpeter equation (BSE) with quasiparticle energies evaluated by the single-shot G(0)W(0) approximation. The exciton binding energies are computed by means of a model BSE, carefully benchmarked against the full-BSE method, in order to obtain well-converged results in terms of k-point sampling. The predicted results are compared with available measured data, with an overall satisfactory agreement between theory and experiment.

Organisation(s)
Computational Materials Physics
External organisation(s)
Università degli Studi di Bologna, Turkish Aerosp Ind Inc, TAI - Turkish Aerospace Industries, Dept Mat Engn, University of Twente
Journal
Physical Review Materials
Volume
5
No. of pages
17
ISSN
2475-9953
DOI
https://doi.org/10.1103/PhysRevMaterials.5.074601
Publication date
07-2021
Peer reviewed
Yes
Austrian Fields of Science 2012
103018 Materials physics, 103015 Condensed matter
Keywords
Portal url
https://ucris.univie.ac.at/portal/en/publications/optical-and-excitonic-properties-of-transition-metal-oxide-perovskites-by-the-bethesalpeter-equation(8da610a0-bce0-4754-b22e-37a77d94435d).html