Ab initio Wannier-function-based many-body approach to Born charge of crystalline insulators

Details Ab initio Wannier-function-based many-body approach to Born charge of crystalline insulators Ab initio Wannier-function-based many-body approach to Born charge of crystalline insulators

2004-11-09

arxiv.org/abs/cond-mat/0411215v1

P.Sony and A. Shukla, Phys. Rev. B 70, 241103 (Rapid Comm.) (2004)

Physics

Condensed Matter

Materials Science

5 pages, to appear in Phys. Rev. B. (Rapid Comm., Dec 15, 2004)

Scientific paper

10.1103/PhysRevB.70.241103

In this paper we present an approach aimed at performing many-body calculations of Born-effective charges of crystalline insulators, by including the electron-correlation effects. The scheme is implemented entirely in the real space, using Wannier-functions as single-particle orbitals. Correlation effects are computed by including virtual excitations from the Hartree-Fock mean field, and the excitations are organized as per a Bethe-Goldstone-like many-body hierarchy. The results of our calculations suggest that the approach presented here is promising.

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