LDA++ approach to electronic structure of magnets: correlation effects in iron

Details LDA++ approach to electronic structure of magnets: correlation effects in iron LDA++ approach to electronic structure of magnets: correlation effects in iron

1998-08-10

arxiv.org/abs/cond-mat/9808094v1

Physics

Condensed Matter

Strongly Correlated Electrons

Submitted to JPCM, 19 pages, 4 eps-figures included

Scientific paper

10.1088/0953-8984/11/4/011

A novel approach to investigation of correlation effects in the electronic structure of magnetic crystals which takes into account a frequency dependence of the self energy (so called ``LDA++ approach'') is developed. The fluctuation exchange approximation is generalized to the spin-polarized multi-band case and its local version is proposed. As an example, we calculate the electronic quasiparticle spectrum of ferromagnetic iron. It is shown that the Fermi liquid description of the bands near the Fermi level is reasonable, while the quasiparticle states beyond approximately 1 eV range are strongly damped, in agreement with photoemission data. The result of the spin-polarized thermoemission experiment is explained satisfactory. The problem of satellite structure is discussed.

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