First-principles perturbative computation of phonon properties of insulators in finite electric fields

Xinjie Wang and David Vanderbilt
Phys. Rev. B 74, 054304 – Published 18 August 2006

Abstract

We present a perturbative method for calculating phonon properties of an insulator in the presence of a finite electric field. The starting point is a variational total-energy functional with a field-coupling term that represents the effect of the electric field. This total-energy functional is expanded in small atomic displacements within the framework of density-functional perturbation theory. The linear response of field-polarized Bloch functions to atomic displacements is obtained by minimizing the second-order derivatives of the total-energy functional. In the general case of nonzero phonon wave vector, there is a subtle interplay between the couplings between neighboring k points introduced by the presence of the electric field in the reference state and farther-neighbor k point couplings determined by the wave vector of the phonon perturbation. As a result, terms arise in the perturbation expansion that take the form of four-sided loops in k space. We implement the method in the ABINIT code and perform illustrative calculations of the field-dependent phonon frequencies for III-V semiconductors.

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  • Received 17 May 2006

DOI:https://doi.org/10.1103/PhysRevB.74.054304

©2006 American Physical Society

Authors & Affiliations

Xinjie Wang and David Vanderbilt

  • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA

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Issue

Vol. 74, Iss. 5 — 1 August 2006

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