First principle electronic, structural, elastic, and optical properties of strontium titanate

Abstract

We report self-consistent ab-initio electronic, structural, elastic, and optical properties of cubic SrTiO3 perovskite. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential and the linear combination of atomic orbitals (LCAO) formalism. The distinctive feature of our computations stem from solving self-consistently the system of equations describing the GGA, using the Bagayoko-Zhao-Williams (BZW) method. Our results are in agreement with experimental ones where the later are available. In particular, our theoretical, indirect band gap of 3.24 eV, at the experimental lattice constant of 3.91 A, is in excellent agreement with experiment. Our predicted, equilibrium lattice constant is 3.92 A, with a corresponding indirect band gap of 3.21 eV and bulk modulus of 183 GPa. © Author(s) 2012.