Dielectric constant of NiO and LDA plus U

doi:10.1103/PhysRevB.87.075115

CORC > 北京大学 > 信息科学技术学院

	Dielectric constant of NiO and LDA plus U
	Ye, Lin-Hui ; Luo, Ning ; Peng, Lian-Mao ; Weinert, M. ; Freeman, A. J.
刊名	physical review b
	2013
关键词	DENSITY-FUNCTIONAL THEORY GENERALIZED-GRADIENT-APPROXIMATION EXCHANGE-CORRELATION POTENTIALS ELECTRONIC-STRUCTURE SYSTEMS FIELD POLARIZABILITIES INSULATORS ENERGIES SURFACES
DOI	10.1103/PhysRevB.87.075115
英文摘要	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 epsilon(infinity) 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 epsilon(infinity) is intrinsic to the LDA + U correction. The reduction of the polarization is due mostly to reduced orbital mixing between the unoccupied e(g) states and the occupied 2p states. Our work establishes LDA + U as a viable method for calculating the dielectric constants of correlated materials. DOI: 10.1103/PhysRevB.87.075115; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000314874800008&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Physics, Condensed Matter; SCI(E); 5; ARTICLE; 7; 87
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/291770]
专题	信息科学技术学院
推荐引用方式 GB/T 7714	Ye, Lin-Hui,Luo, Ning,Peng, Lian-Mao,et al. Dielectric constant of NiO and LDA plus U[J]. physical review b,2013.
APA	Ye, Lin-Hui,Luo, Ning,Peng, Lian-Mao,Weinert, M.,&Freeman, A. J..(2013).Dielectric constant of NiO and LDA plus U.physical review b.
MLA	Ye, Lin-Hui,et al."Dielectric constant of NiO and LDA plus U".physical review b (2013).