Applications of DFT plus DMFT in Materials Science

被引：52

作者：

Paul, Arpita ^{[1
]}

Birol, Turan ^{[1
]}

机构：

[1] Univ Minnesota, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA

来源：

ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 49 | 2019年 / 49卷

关键词：

first-principles calculations; density functional theory; dynamical mean field theory; correlated materials; MEAN-FIELD THEORY; ELECTRONIC-STRUCTURE CALCULATIONS; HUBBARD-MODEL; MOTT TRANSITION; BAND THEORY; STABILITY; EXCHANGE; SPECTRA; ENERGY; IRON;

D O I：

10.1146/annurev-matsci-070218-121825

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles methods can provide insight into materials that is otherwise impossible to acquire. Density functional theory (DFT) has been the first-principles method of choice for numerous applications, but it falls short of predicting the properties of correlated materials. First-principles DFT + dynamical mean field theory (DMFT) is a powerful tool that can address these shortcomings of DFT when applied to correlated metals. In this brief review, which is aimed at nonexperts, we review the basics and some applications of DFT + DMFT.

引用

页码：31 / 52

页数：22

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