Strength of correlations in pnictides and its assessment by theoretical calculations and spectroscopy experiments

被引：42

作者：

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

Kurmaev, E. Z. ^{[1
]}

Moewes, A. ^{[2
]}

Izyumov, I. A. ^{[1
]}

机构：

[1] Russian Acad Sci, Ural Div, Inst Met Phys, Ekaterinburg 620041, Russia

[2] Univ Saskatchewan, Dept Phys & Engn Phys, Saskatoon, SK S7N 5E2, Canada

来源：

PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS | 2009年 / 469卷 / 9-12期

基金：

加拿大自然科学与工程研究理事会; 俄罗斯基础研究基金会;

关键词：

Electronic structure; DENSITY-FUNCTIONAL CALCULATION; 2-BAND HUBBARD-MODEL; MEAN-FIELD THEORY; ELECTRONIC-STRUCTURE; WANNIER-FUNCTIONS; SYSTEMS; SPECTRA; SUPERCONDUCTOR; PHOTOEMISSION; IMPURITIES;

D O I：

10.1016/j.physc.2009.03.040

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Local Density Approximation combined with Dynamical Mean-Field Theory (LDA+DMFT) computation scheme has been used to calculate spectral properties of LaFeAsO - the parent compound of the new high-T-c iron oxypnictides. The average Coulomb repulsion (U) over bar = 3-4 eV and Hund's exchange J = 0.8 eV parameters for iron 3d electrons were calculated using the first principles constrained density functional theory scheme in the Wannier functions formalism. DMFT calculations using these parameters result in moderately correlated electronic structure with effective electron mass enhancement m(.) approximate to 2 that is in agreement with the experimental X-ray and photoemission spectra. Conclusion of moderate correlations strength is confirmed by the observation that pnictides experimental spectra agree well with corresponding spectra for metallic iron while being very different with Mott insulator FeO spectra. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：442 / 447

页数：6

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