First-principles calculation of the piezoelectric tensor d⇊ of III–V nitrides

2002/02/27 by F. Bernardini, Fabio Bernardini, Vincenzo Fiorentini +1 · 1 citation
Materials Science · Mathematics · Physics and Astronomy · #Composite material #Ga2O3 and related materials #GaN-based semiconductor devices and materials #Materials science #Mathematics #Piezoelectricity #Pure mathematics #Semiconductor Quantum Structures and Devices #Tensor (intrinsic definition) #cond-mat.mtrl-sci

paper · pdf · doi:10.1063/1.1482796

RevTeX 3 pages, no figures

arxiv created 2002/02/27 · openalex publication_date 2002/06/03 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

We report direct first-principles density-functional calculations of the piezoelectric tensor d⇊ relating polarization to applied stress for the binary compounds AlN, GaN, and InN. The values of d⇊ are rather sensitive to the choice of the exchange-correlation functional, and results are presented for both the local-density and gradient approximations. A comparison with experiment and with values predicted indirectly from the elastic C⇊ and piezoconstant e⇊ tensors is also presented.

Citations

• Special points for Brillouin-zone integrations
• Nonlinear macroscopic polarization in III-V nitride alloys
• Self-interaction correction to density-functional approximations for many-electron systems
• Ab initiomolecular dynamics for liquid metals
• Polymorphic transitions in single crystals: A new molecular dynamics method
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Spontaneous polarization and piezoelectric constants of III-V nitrides
• Electronic structure of solids

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