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• W2036208941 abstract "A perturbation theory of the static response of insulating crystals to homogeneous electric fields, that combines the modern theory of polarization (MTP) with the variation-perturbation framework is developed, at unrestricted order of perturbation. First, we address conceptual issues related to the definition of such a perturbative approach. In particular, in our definition of an electric-field-dependent energy functional for periodic systems, the position operator appearing in the perturbation term is replaced by a Berry-phase expression, along the lines of the MTP. Moreover, due to the unbound nature of the perturbation, a regularization of the Berry-phase expression for the polarization is needed in order to define a numerically-stable variational procedure. Regularization is achieved by means of discretization, which can be performed either before or after the perturbation expansion. We compare the two possibilities and apply them to a model tight-binding Hamiltonian. Lowest-order as well as generic formulas are presented for the derivatives of the total energy, the normalization condition, the eigenequation, and the Lagrange parameters." @default.
• W2036208941 created "2016-06-24" @default.
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• W2036208941 date "2001-03-28" @default.
• W2036208941 modified "2023-10-17" @default.
• W2036208941 title "Berry-phase treatment of the homogeneous electric field perturbation in insulators" @default.
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• W2036208941 doi "https://doi.org/10.1103/physrevb.63.155107" @default.
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