Hybrid functional study of the elastic and structural properties of wurtzite and zinc-blende group-III nitrides

被引：45

作者：

Caro, M. A. ^{[1
,2
]}

Schulz, S. ^{[1
]}

O'Reilly, E. P. ^{[1
,2
]}

机构：

[1] Tyndall Natl Inst, Cork, Ireland

[2] Natl Univ Ireland Univ Coll Cork, Dept Phys, Cork, Ireland

来源：

PHYSICAL REVIEW B | 2012年 / 86卷 / 01期

基金：

爱尔兰科学基金会;

关键词：

TOTAL-ENERGY; CONSTANTS; STRESS;

D O I：

10.1103/PhysRevB.86.014117

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a complete set of elastic and structural parameters for wurtzite and zinc-blende group-III nitrides, GaN, InN and AlN, calculated ab initio. A high degree of accuracy is ensured using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional approach. Both lattice and elastic constants are obtained by means of the stresses acting on the crystal, rather than by a minimization of the lattice energy. Our results show very good agreement with available experimental data. Furthermore, all the independent internal strain parameters of the wurtzite nitrides are reported.

引用

页数：4

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