First-principles study on the structural, elastic, and electronic properties of γ-LiAlO2

被引：24

作者：

Wu, S. Q. ^{[1
]}

Hou, Z. F. ^{[2
]}

Zhu, Z. Z. ^{[1
]}

机构：

[1] Xiamen Univ, Dept Phys, Inst Theoret Phys & Astrophys, Xiamen 361005, Peoples R China

[2] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2009年 / 46卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Elastic properties; Electronic structures; Ab initio calculations; gamma-LiAlO2; Substrate; TOTAL-ENERGY CALCULATIONS; GAN; CRYSTALS; GROWTH;

D O I：

10.1016/j.commatsci.2009.02.028

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report the structural property, elasticity, and electronic structure of gamma-LiAlO2 from ab initio density functional theory calculations. The calculated structural parameters of gamma-LiAlO2 at equilibrium are in good agreement with the available experimental data. The independent elastic constants of gamma-LiAlO2 are derived from the second derivative of total energy as a function of strain. From the calculated independent elastic constants of gamma-LiAlO2, we predict the elastic modulus and discuss the mechanical stability. Our results show that gamma-LiAlO2 is an insulator with a direct band gap. The bonding between Al and 0 atoms exhibits significant covalent characteristic, whereas the Li-O bonding is predominant ionic. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：221 / 224

页数：4

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