First-principle calculations of structural, electronic and optical properties of BaTiO3 and BaZrO3 under hydrostatic pressure

被引：114

作者：

Khenata, R ^{[1
]}

Sahnoun, M

Baltache, H

Rérat, M

Rashek, AH

Illes, N

Bouhafs, B

机构：

[1] Univ Mascara, Dept Technol, Lab Phys Quant & Modelisat Math, Mascara, Algeria

[2] Univ Pau, IFR, UMR 5624, Lab Chim Struct, Pau, France

[3] Indian Inst Technol, Dept Phys, Roorkee 247667, Uttar Pradesh, India

[4] Univ Djillali Liabes Sidi Bel Abbes, Computat Mat Sci Lab, Dept Phys, Sidi Bel Abbes, Algeria

来源：

SOLID STATE COMMUNICATIONS | 2005年 / 136卷 / 02期

关键词：

perovskites; dielectric function; electronic structure; FP-LAPW; optical properties; structural properties; LDA;

D O I：

10.1016/j.ssc.2005.04.004

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A theoretical study of structural, electronic and optical properties of cubic BaTiO3 and BaZrO3 perovskites is presented, using the full-potential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, its pressure derivative, band structure, density of states, pressure coefficients of energy gaps and refractive indices. The results are compared with previous calculations and experimental data. (C) 2005 Elsevier Ltd. All rights reserved.

引用

页码：120 / 125

页数：6

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