Berlin 2024 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 36: Poster III

HL 36.50: Poster

Wednesday, March 20, 2024, 18:00–20:30, Poster E

Accurate computational description of electronic and structural properties of bismuth vanadate — •Philip Schwinghammer, Frederico Delgado, Franziska Hegner, and David A. Egger — Physics Department, TUM School of Natural Sciences, Technical University of Munich, Germany

The electronic and structural properties of bismuth vanadate (BVO) were characterized using density functional theory (DFT). Previous work in the literature indicated that semi-local density functionals did not correctly reproduce the ground state geometry but disagreed on which functional would improve the description. We found that the Heyd-Scuseria-Ernzerhof hybrid functional could accurately predict the monoclinic ground state structure, provided spin-orbit coupling was included. Semi-local density functionals mischaracterize the hybridization of the lone pair Bi6s states and O2p states near the valence band edge, which is corrected by hybrid functionals. In addition, we also found the electronic properties to depend significantly on the inclusion of spin-orbit coupling. Particularly the states near the valence band edge have a profound impact on the monoclinic distortion, indicating that a reliable description of BVO is only possible when fully accounting for the relativistic effects due the heavy bismuth ions and using hybrid functionals.

Keywords: BVO; DFT; lone pair electron; hybrid functional; spin-orbit coupling