Dielectric constant of NiO and LDA+U

Lin Hui Ye, Ning Luo, Lian Mao Peng, M. Weinert, Arthur J Freeman

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The local density approximation (LDA) and generalized gradient approximations (GGA) of density functional theory systematically overestimate the electronic polarizability of materials. We calculate the dielectric constant of NiO by the direct method and find, contrary to previous suggestions, that the LDA+U method reduces the polarization such that É decreases monotonically with increasing U. We illustrate the existence of a linear term in the effective exchange-correlation potential that counteracts the external electric field, thus demonstrating that the decrease of ε is intrinsic to the LDA+U correction. The reduction of the polarization is due mostly to reduced orbital mixing between the unoccupied eg states and the occupied 2p states. Our work establishes LDA+U as a viable method for calculating the dielectric constants of correlated materials.

Original languageEnglish
Article number075115
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume87
Issue number7
DOIs
Publication statusPublished - Feb 13 2013

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Local density approximation
Permittivity
permittivity
approximation
Polarization
Density functional theory
polarization
Electric fields
suggestion
density functional theory
orbitals
gradients
electric fields
electronics

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Dielectric constant of NiO and LDA+U. / Ye, Lin Hui; Luo, Ning; Peng, Lian Mao; Weinert, M.; Freeman, Arthur J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 87, No. 7, 075115, 13.02.2013.

Research output: Contribution to journalArticle

Ye, Lin Hui ; Luo, Ning ; Peng, Lian Mao ; Weinert, M. ; Freeman, Arthur J. / Dielectric constant of NiO and LDA+U. In: Physical Review B - Condensed Matter and Materials Physics. 2013 ; Vol. 87, No. 7.
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