Structural and Elastic Properties of AlAs under Pressure from First-Principles Calculations

被引：3

作者：

Cui, Hongling ^{[1
]}

Lv, Shijie ^{[1
]}

Li, Liben ^{[1
]}

Ji, Guangfu ^{[2
]}

机构：

[1] Henan Univ Sci & Technol, Coll Phys & Engn, Luoyang 471003, Peoples R China

[2] China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab Shock Wave & Detonat Phys, Mianyang 621900, Peoples R China

来源：

MEMS, NANO AND SMART SYSTEMS, PTS 1-6 | 2012年 / 403-408卷

关键词：

Elastic properties; Density functional theory; AlAs; PHASE-STABILITY; INSTABILITIES; CRYSTALS;

D O I：

10.4028/www.scientific.net/AMR.403-408.84

中图分类号：

TP18 [人工智能理论];

学科分类号：

081104 ; 0812 ; 0835 ; 1405 ;

摘要：

A first-principles plane wave method with the ultrasoft pseudopotential scheme in the frame of the density functional theory (DFT) is performed to calculate the structural and lattice parameters, the bulk modulus B-0 and its pressure derivative B-0' of the zinc-blende AlAs, rocksalt AlAs and NiAs-AlAs. The elastic parameters of the zinc-blende AlAs, rocksalt AlAs and NiAs-AlAs were calculated. We also calculate the phase transition pressures between different phases. Our results are satisfactory. Our results are consistent with other results.

引用

页码：84 / +

页数：2

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