Spontaneous polarization and piezoelectric constants of III-V nitrides

1997/05/31 by Fabio Bernardini, Vincenzo Fiorentini, David Vanderbilt · 19 citations
Engineering · Materials Science · Physics and Astronomy · #Acoustic Wave Resonator Technologies #Ga2O3 and related materials #GaN-based semiconductor devices and materials #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.56.r10024

RevTeX 4 pages, improved upon review

arxiv created 1997/07/23 · openalex publication_date 1997/10/15 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/04

Abstract

The spontaneous polarization, dynamical Born charges, and piezoelectric constants of the III-V nitrides AlN, GaN, and InN are studied ab initio using the Berry phase approach to polarization in solids. The piezoelectric constants are found to be up 10 times larger than in conventional III-V's and II-VI's, and comparable to those of ZnO. Further properties at variance with those of conventional III-V compounds are the sign of the piezoelectric constants (positive as in II-VI's) and the very large spontaneous polarization.

Citations

• Special points for Brillouin-zone integrations
• Self-interaction correction to density-functional approximations for many-electron systems
• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

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