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

Abstract

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.

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

References in corpus (4)

• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• On-site correlation in valence and core states of ferromagnetic nickel
• Dynamical Mean-Field Theory for Doped Antiferromagnets
• Fluctuation Exchange Analysis of Superconductivity in the Standard Three-Band CuO2 Model

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