Theory of polarization of crystalline solids

作者：R. D. King-Smith, David Vanderbilt · 发表于：Physical review. B, Condensed matter · 年份：1993 · DOI：10.1103/physrevb.47.1651 · 被引用次数：4491 · 研究领域：Acoustic Wave Resonator Technologies、Quantum, superfluid, helium dynamics、Mechanical and Optical Resonators

We consider the change in polarization \ensuremath{\Delta}P which occurs upon making an adiabatic change in the Kohn-Sham Hamiltonian of the solid. A simple expression for \ensuremath{\Delta}P is derived in terms of the valence-band wave functions of the initial and final Hamiltonians. We show that physically \ensuremath{\Delta}P 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.