Electron correlation effects and ferromagnetism in Iron
Strongly Correlated Electrons
2009-11-07 v1 Materials Science
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.
Cite
@article{arxiv.cond-mat/0112038,
title = {Electron correlation effects and ferromagnetism in Iron},
author = {Pablo Pou and Fernando Flores and Jose Ortega and Ruben Perez and Alfredo Levy Yeyati},
journal= {arXiv preprint arXiv:cond-mat/0112038},
year = {2009}
}
Comments
4 pages, 3 eps figures, submitted to Phys. Rev. Lett