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

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

2002-02-27

arxiv.org/abs/cond-mat/0202496v1

Physics

Condensed Matter

Materials Science

RevTeX 3 pages, no figures

Scientific paper

10.1063/1.1482796

We report direct first-principles density-functional calculations of the piezoelectric tensor $\tensor{d}$ relating polarization to applied stress for the binary compounds AlN, GaN, and InN. The values of $\tensor{d}$ 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 and e-piezoconstant tensors is also presented.

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