期刊
PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS
卷 469, 期 9-12, 页码 442-447出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physc.2009.03.040
关键词
Electronic structure
资金
- Russian Foundation for Basic Research [RFFI-07-02-00041]
- President of Russian Federation fund of support for scientific schools [NSH-1929.2008.2, NSH-1941.2008.2]
- Natural Sciences and Engineering Research Council of Canada (NSERC)
- Canada Research Chair program
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.
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