Electron correlation effects and ferromagnetism in Iron

Abstract

Electron correlation effects in Fe are analyzed using a first principles LCAO-scheme. In our approach, we first use a local orbital DFT-LDA solution to introduce a Hubbard Hamiltonian without fitting parameters. In a second step, we introduce a many-body solution to this Hamiltonian using a DMF approximation. Our analysis shows that magnetism in Fe is an effect associated with the first atomic Hund's rule. Moreover, we also find important correlation effects in the Fe-spin polarized DOS. The photoemision spectra is explained using a value of U_eff as large as 4 eV, provided the satellite peaks appearing around 3-5 eV below the Fermi energy are interpreted appropriately.