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

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

2012-03-22

arxiv.org/abs/1203.4892v2

AIP Advances 2, 012189 (2012)

Physics

Condensed Matter

Materials Science

11 pages, 6 figures,Accepted for publication in AIP Advances (2012)

Scientific paper

10.1063/1.3700433

We report self-consistent ab-initio electronic, structural, elastic, and optical properties of cubic SrTiO$_{3}$ 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 \AA{}, is in excellent agreement with experiment. Our predicted, equilibrium lattice constant is 3.92 \AA{}, with a corresponding indirect band gap of 3.21 eV and bulk modulus of 183 GPa.

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