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

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...

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Bibliographic Details
Published in:arXiv.org 2021-12
Main Author: Kar, Manaswita
Format: Article
Language:English
Subjects:
Density functional theory
First principles
Lattice parameters
Optical properties
Perovskites
Strontium titanates
Online Access:Get full text
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Summary: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.
ISSN:2331-8422