Regensburg 2022 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 21: Optical Properties 1
HL 21.8: Vortrag
Mittwoch, 7. September 2022, 17:00–17:15, H32
Optical properties of transition metal oxide perovskites by the Bethe-Salpeter equation — •Lorenzo Varrassi1, Peitao Liu2, Zeynep Ergönenc Yavas3, Menno Bokdam4, Georg Kresse2, and Cesare Franchini1,2 — 1Department of Physics, University of Bologna — 2Faculty of Physics, University of Vienna — 3Turkish Aerospace Industries- Department of Materials Engineering — 4University of Twente, Faculty of Science and Technology
The accurate account of optical spectra of semiconductors and insulators requires the explicit treatment of the electron-hole (e-h) interaction. This talk will present a systematic investigation of the role of excitonic effects on the optical properties of transitions metal oxide perovskites. A representative set of fourteen compounds has been selected, including 3d, 4d, and 5d perovskites. Optical conductivities and exciton binding energies are calculated through the Bethe-Salpeter equation (BSE) based on G0W0 approximation. Results are compared with the experimental data.
The origin of spectra's main peaks are investigated through the analysis of the e-h coupling coefficients. A particular emphasis in our analysis was placed on how differences between the electronic bandstructures of the studied compounds impact the optical properties and e-h coupling coefficients.
A computationally cheaper model-BSE approach, based on a model dielectric screening, was employed for the calculations of the excitonic binding energies. The quality and validity of the the approach was assessed through a comparison with reference G0W0+BSE values.