TY - JOUR
T1 - Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation
AU - Varrassi, Lorenzo
AU - Liu, Peitao
AU - Yavas, Zeynep Ergönenc
AU - Bokdam, Menno
AU - Kresse, Georg
AU - Franchini, Cesare
N1 - Funding Information:
The computational results presented have been achieved using the Vienna Scientific Cluster (VSC) and the CINECA HPC infrastructure. Z.E.Y and C.F. acknowledge financial support from FWF (Austrian Science Fund) and Indian Department of Science and Technology (DST) project INDOX (Project No. I1490-N19).
Publisher Copyright:
© 2021 American Physical Society.
PY - 2021/7
Y1 - 2021/7
N2 - 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 G0W0 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.
AB - 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 G0W0 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.
UR - http://www.scopus.com/inward/record.url?scp=85109874556&partnerID=8YFLogxK
U2 - 10.1103/PhysRevMaterials.5.074601
DO - 10.1103/PhysRevMaterials.5.074601
M3 - Article
AN - SCOPUS:85109874556
SN - 2475-9953
VL - 5
JO - Physical Review Materials
JF - Physical Review Materials
IS - 7
M1 - 074601
ER -