Dielectric constant of NiO and LDA+U

Lin-Hui Ye, Ning Luo, Lian-Mao Peng, M. Weinert, and A. J. Freeman
Phys. Rev. B 87, 075115 – Published 13 February 2013

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 ɛ 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 ɛ 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.

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  • Received 3 October 2012

DOI:https://doi.org/10.1103/PhysRevB.87.075115

©2013 American Physical Society

Authors & Affiliations

Lin-Hui Ye, Ning Luo, and Lian-Mao Peng

  • Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, People's Republic of China

M. Weinert

  • Department of Physics, University of Wisconsin–Milwaukee, Milwaukee, Wisconsin 53211, USA

A. J. Freeman

  • Department of Physics & Astronomy, Northwestern University, Evanston, Illinois 60208, USA

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Vol. 87, Iss. 7 — 15 February 2013

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