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

被引：46

作者：

Ekuma, Chinedu E. ^{[1
,2
]}

Jarrell, Mark ^{[1
,2
]}

Moreno, Juana ^{[1
,2
]}

Bagayoko, Diola ^{[3
,4
]}

机构：

[1] Louisiana State Univ, Dept Phys & Astron, Baton Rouge, LA 70803 USA

[2] Louisiana State Univ, Ctr Computat & Technol, Baton Rouge, LA 70803 USA

[3] Southern Univ, Dept Phys, Baton Rouge, LA 70813 USA

[4] A&M Coll, Baton Rouge, LA 70813 USA

来源：

AIP ADVANCES | 2012年 / 2卷 / 01期

基金：

美国国家科学基金会;

关键词：

AB-INITIO; BAND-STRUCTURES; DOPED SRTIO3; SURFACE RELAXATION; CHARGE-DENSITY; BATIO3; 1ST-PRINCIPLES; APPROXIMATION; FUNCTIONALS; PEROVSKITE;

D O I：

10.1063/1.3700433

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

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 angstrom, is in excellent agreement with experiment. Our predicted, equilibrium lattice constant is 3.92 angstrom, with a corresponding indirect band gap of 3.21 eV and bulk modulus of 183 GPa. Copyright 2012 Author(s). This article is distributed under a Creative Commons Attribution 3.0 Unported License. [http://dx.doi.org/10.1063/1.3700433]

引用

页数：14

共 104 条

[1] The chemical bond and atomic displacements in SrTiO3 from x-ray diffraction analysis [J].