Multiplet effects in the electronic structure of intermediate-valence compounds

被引：40

作者：

Thunstrom, P. ^{[1
]}

Di Marco, I. ^{[1
,2
]}

Grechnev, A. ^{[3
]}

Lebegue, S. ^{[4
]}

Katsnelson, M. I. ^{[2
]}

Svane, A. ^{[5
]}

Eriksson, O. ^{[1
]}

机构：

[1] Uppsala Univ, Dept Phys & Mat Sci, SE-75121 Uppsala, Sweden

[2] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 ED Nijmegen, Netherlands

[3] B Verkin Inst Low Temp Phys & Engn, Kharkov, Ukraine

[4] Nancy Univ, Lab Cristallog Resonance Magnet & Modelisat, CRM2, Inst Jean Barriol,CNRS,UMR 7036, F-54506 Vandoeuvre Les Nancy, France

[5] Univ Aarhus, Dept Phys & Astron, DK-8000 Aarhus C, Denmark

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 16期

基金：

瑞典研究理事会;

关键词：

crystal structure; density functional theory; electronic structure; Hubbard model; indium compounds; linear muffin-tin orbital method; narrow band gap semiconductors; samarium compounds; X-ray photoelectron spectra; ytterbium compounds; MEAN-FIELD THEORY; KONDO INSULATOR YBB12; INELASTIC NEUTRON-SCATTERING; TRANSITION-METAL OXIDES; BAND-STRUCTURE; TEMPERATURE-DEPENDENCE; ACTINIDE COMPOUNDS; PHASE-TRANSITION; MIXED-VALENCE; ENERGY-GAP;

D O I：

10.1103/PhysRevB.79.165104

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present an implementation of the Hubbard-I approximation based on the exact solution of the atomic many-body problem incorporated in a full-potential linear muffin-tin orbital method of density-functional theory. Comparison between calculated and measured x-ray photoemission spectra reveal a good agreement for intermediate valence systems in open crystal structures such as YbInCu4, SmB6, and YbB12. Spectral features of the unoccupied states of SmB6 are predicted.

引用

页数：6

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