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

M. A. Caro*, S. Schulz, E. P. O'Reilly

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

30 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number014117
Pages (from-to)1-4
JournalPhysical Review B
Volume86
Issue number1
DOIs
Publication statusPublished - 30 Jul 2012
MoE publication typeA1 Journal article-refereed

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