Local representation of the electronic dielectric response function

Lu, Deyu; Ge, Xiaochuan

doi:10.1103/PhysRevB.92.241107

Title: Local representation of the electronic dielectric response function

Journal Article · Fri Dec 11 00:00:00 EST 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.241107· OSTI ID:1235871

Lu, Deyu ^[1]; Ge, Xiaochuan ^[1]

Brookhaven National Lab. (BNL), Upton, NY (United States)

We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each occupied Wannier orbital using a generalized density functional perturbation theory. This procedure is fully ab initio, and therefore allows us to rigorously define local metrics, such as “bond polarizability,” on Wannier centers. We show that the locality of the bare response function is determined by the locality of three quantities: Wannier functions of the occupied manifold, the density matrix, and the Hamiltonian matrix. Furthermore, in systems with a gap, the bare dielectric response is exponentially localized, which supports the physical picture of the dielectric response function as a collection of interacting local responses that can be captured by a tight-binding model.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC00112704; SC0012704; AC02-05CH11231

OSTI ID:: 1235871

Alternate ID(s):: OSTI ID: 1228805

Report Number(s):: BNL-111669-2015-JA; PRBMDO; R&D Project: 16068; KC0403020

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 92, Issue 24; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 15 works

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