Berlin 2024 – scientific programme
Parts | Days | Selection | Search | Updates | Downloads | Help
O: Fachverband Oberflächenphysik
O 42: Focus Session: Frontiers of Electronic-Structure Theory – Advances in Time-Dependent and Nonequilibrium Ab Initio Methods III
O 42.7: Talk
Wednesday, March 20, 2024, 12:00–12:15, HE 101
Electronic structure of oxides and perovskites: a benchmark database — •Kshitij Sinha1,2 and Claudia Draxl2 — 1Indian Institute of Science Education and Research, Tirupati, India — 2Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, 12489 Berlin, Germany
Both perovskites and oxide materials have gained significant attention in recent years due to their unique properties and, thus, a wide range of possible applications. In this work, we investigate from first principles metal oxide and halide perovskites, like BaSnO3, CsPbI3, etc., and large band-gap oxide materials, like Ga2O3, Zr O2, etc. We focus on their electronic properties, computing their electronic band structure and band gap, the density of states, effective masses, and more by applying density-functional theory. We employ a range of density functionals, i.e. the local spin density approximation (LDA), the generalized gradient approximation (PBEsol), as well as the hybrid functional PBE0 and HSE06. All calculations are carried out with the full potential all-electron package pcrexciting [1], that implements the linearized augmented planewave plus local orbital (LAPW+lo) basis to achieve highly precise results. pcrexciting exhibits thus proven benchmark quality, reaching µHa precision [2]. Our calculations present benchmark calculations that can serve as valuable reference data for the community.
[1] A. Gulans et al. J. Phys.: Condens. Matter 26 (2014) 363202
[2] A. Gulans et al. Phys. Rev. B, 97, 161105
Keywords: density-functional theory; electronic structure; perovskites; benchmarking