Full-potential calculations of structural, elastic and electronic properties of MgAl2O4 and ZnAl2O4 compounds

被引：78

作者：

Khenata, R ^{[1
]}

Sahnoun, M

Baltache, H

Rérat, M

Reshak, AH

Al-Douri, Y

Bouhafs, B

机构：

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

[2] Univ Djillali Liabes Sidi Bel Abbes, Phys Dept, Modelling & Simulat Mat Sci, Sidi Bel Abbes, Algeria

[3] Univ Pau & Pays Adour, UMR 5624, Lab Chim Theor & Phys Chim Mol, Pau, France

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

来源：

PHYSICS LETTERS A | 2005年 / 344卷 / 2-4期

关键词：

FP-LAPW; LDA; spinel oxides; elasticity; electronic band structure;

D O I：

10.1016/j.physleta.2005.06.043

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Theoretical studies of structural, elastic and electronic properties of spinel MgAl2O4 and ZnAl2O4 oxides are presented, using the full-potential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN9.7 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, and its pressure derivative. The band structure, density of states, pressure coefficients of energy gaps and elastic constants are also given. We present a detailed comparison with available experimental data and previous calculations. Good agreement is found. (c) 2005 Elsevier B.V All rights reserved.

引用

页码：271 / 279

页数：9

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