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

共 26 条

[21] Growth of M-plane GaN films on γ-LiAlO2(100) with high phase purity [J].

Sun, YJ ;

Brandt, O ;

Ploog, KH .

JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 2003, 21 (04) :1350-1356

[22] Nonpolar InxGa1-xN/GaN(1(1)over-bar-00) multiple quantum wells grown on γ-LiAlO2(100) by plasma-assisted molecular-beam epitaxy -: art. no. 041306 [J].

Sun, YJ ;

Brandt, O ;

Cronenberg, S ;

Dhar, S ;

Grahn, HT ;

Ploog, KH ;

Waltereit, P ;

Speck, JS .

PHYSICAL REVIEW B, 2003, 67 (04)

[23] Highly anisotropic dispersion of surface acoustic waves in M-plane GaN layers grown on γ-LiAlO2(100) -: art. no. 115317 [J].

Takagaki, Y ;

Hucho, C ;

Wiebicke, E ;

Sun, YJ ;

Brandt, O ;

Ramsteiner, M ;

Ploog, KH .

PHYSICAL REVIEW B, 2004, 69 (11)

[24]

Voigt DW., 1928, Lehrbuch der Kristallphysik

[25] Nitride semiconductors free of electrostatic fields for efficient white light-emitting diodes [J].

Waltereit, P ;

Brandt, O ;

Trampert, A ;

Grahn, HT ;

Menniger, J ;

Ramsteiner, M ;

Reiche, M ;

Ploog, KH .

NATURE, 2000, 406 (6798) :865-868

[26] γ-LiAlO2 single crystal:: a novel substrate for GaN epitaxy [J].

Xu, K ;

Xu, J ;

Deng, PZ ;

Zhou, YZ ;

Zhou, GQ ;

Qiu, RS ;

Fang, ZJ .

JOURNAL OF CRYSTAL GROWTH, 1998, 193 (1-2) :127-132

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