Combining the hybrid functional method with dynamical mean-field theory

被引：16

作者：

Jacob, D. ^{[1
]}

Haule, K. ^{[1
]}

Kotliar, G. ^{[1
]}

机构：

[1] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA

来源：

EPL | 2008年 / 84卷 / 05期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1209/0295-5075/84/57009

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly correlated Mott band insulator. The hybrid functional part improves the magnitude of the pd-band gap which is underestimated in the standard approximations to density functional theory while the dynamical mean-field theory part splits the 4f-electron spectra into a lower and an upper Hubbard band. Copyright (C) EPLA, 2008

引用

页数：5

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