Abstract
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.
- Received 10 June 1992
DOI:https://doi.org/10.1103/PhysRevB.47.1651
©1993 American Physical Society
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Physical Review B 50th Anniversary Milestones
These Milestone studies represent lasting contributions to physics by way of reporting significant discoveries, initiating new areas of research, or substantially enhancing the conceptual tools for making progress in the burgeoning field of condensed matter physics.
