Regensburg 2007 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 20: Poster session
MM 20.45: Poster
Dienstag, 27. März 2007, 14:45–18:00, Poster C
Electron correlation in 3d metals calculated with FLEX — •Andreas Gierlich1, Arno Schindlmayr1, Václav Drchal2, and Stefan Blügel1 — 1Institut für Festkörperforschung, Forschungszentrum Jülich, 52425 Jülich — 2Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, 18221 Prague 8, Czech Republic
The standard approach to material calculations, the density-functional theory (DFT) in its local-density or generalized gradient approximation, incorperates electronic correlations only rudimentarily. Our goal was to better understand the effects of electron correlation on the materials’ properties of 3d transition metals which fall into the regime of intermediate correlation strength. The FLEX (fluctuation exchange) method, a diagrammatic technique that incorporates a range of two-particle scattering processes, allows a more accurate characterization of the correlation effects via the dynamic self-energy. We perform ab initio DFT calculations using the full-potential linearized augmented-plane-wave method and subsequently apply FLEX in a perturbative manner to explicitly include two-particle correlation for electrons in the d band. The self-energy is determined within the framework of dynamic mean-field theory. We present results for ferromagnetic (Fe, Co, Ni), antiferromagnetic (Cr) as well as non-magnetic 3d transition metals and compare the contributions of the different scattering channels for these groups of materials.