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

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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.