Phys. Rev. B 47, 1651–1654 (1993)Theory of polarization of crystalline solids
We consider the change in polarization ΔP which occurs upon making an adiabatic change in the Kohn-Sham Hamiltonian of the solid. A simple expression for ΔP is derived in terms of the valence-band wave functions of the initial and final Hamiltonians. We show that physically ΔP can be interpreted as a displacement of the center of charge of the Wannier functions. The formulation is successfully applied to compute the piezoelectric tensor of GaAs in a first-principles pseudopotential calculation. © 1993 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.47.1651
DOI:
10.1103/PhysRevB.47.1651
PACS:
77.22.Ej, 77.65.-j, 71.20.Ad
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