Electronic and optical properties of SrTiO3 perovskite using semi-local and hybrid first principles density functional theory

2021/12/21 by Kar, Manaswita
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · doi:10.48550/arxiv.2112.11011

Abstract

The lattice constants of Strontium titanate perovskite has been studied using the Density functional theory formalism at the PBE and the HSE levels of theory. The study has been done in all the 3 existing phases; namely cubic, orthorhombic and tetragonal, however, experimental details are available only for the cubic phase so far.

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