We present a novel ab initio approach to piezoelectricity. The piezoelectric tensor is given by the stress induced by a homogeneous electric field. The perturbation is treated self-consistently by linear response, thus avoiding both supercells and numerical differentiation. We calculate the piezoelectric constants of none III-V semiconductors: as a by-product we also provide the first systematic study of zone-center phonons, internal strain parameters, effective charges, and dielectric constants. Our results agree very well with experiments where available, and allow predictions where they are not.

Piezoelectric properties of III-V semiconductors from first-principles linear-response theory / De Gironcoli, S.; Baroni, S.; Resta, R.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 62:24(1989), pp. 2853-2856. [10.1103/PhysRevLett.62.2853]

Piezoelectric properties of III-V semiconductors from first-principles linear-response theory

De Gironcoli, S.;Baroni, S.;Resta, R.
1989-01-01

Abstract

We present a novel ab initio approach to piezoelectricity. The piezoelectric tensor is given by the stress induced by a homogeneous electric field. The perturbation is treated self-consistently by linear response, thus avoiding both supercells and numerical differentiation. We calculate the piezoelectric constants of none III-V semiconductors: as a by-product we also provide the first systematic study of zone-center phonons, internal strain parameters, effective charges, and dielectric constants. Our results agree very well with experiments where available, and allow predictions where they are not.
1989
62
24
2853
2856
2853
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.62.2853
De Gironcoli, S.; Baroni, S.; Resta, R.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/12454
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