Coulomb correlation effects in LaFeAsO: An LDA plus DMFT(QMC) study

被引：33

作者：

Shorikov, A. O. ^{[1
]}

Korotin, M. A. ^{[1
]}

Streltsov, S. V. ^{[1
]}

Skornyakov, S. L. ^{[2
]}

Korotin, Dm. M. ^{[1
]}

Anisimov, V. I. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Met Phys, Moscow 620041, Russia

[2] Urals State Tech Univ, Dept Appl Math & Theoret Phys, Ekaterinburg 620002, Russia

来源：

JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS | 2009年 / 108卷 / 01期

基金：

俄罗斯基础研究基金会;

关键词：

SYSTEMS;

D O I：

10.1134/S1063776109010154

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Effects of Coulomb correlation on the LaFeAsO electronic structure are investigated by the LDA + DMFT(QMC) method (combination of the local density approximation with the dynamic mean-field theory; impurity solver is a quantum Monte Carlo algorithm). The calculation results show that LaFeAsO is in the regime of intermediate correlation strength with a significant part of the spectral density moved from the Fermi energy to the Hubbard bands and far from the edge of the metal-insulator transition. Correlations affect iron d-orbitals differently. The t (2g) states (xz, yz and x (2) - y (2) orbitals) have a higher energy due to crystal field splitting and are nearly half-filled. Their spectral functions have a pseudogap with the Fermi level position on the higher subband slope. The lower energy e (g) set (xy and 3z (2) - r (2) orbitals) have occupancies significantly larger than 1/2 with typically metallic spectral functions.

引用

页码：121 / 125

页数：5

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