Multi-band Gutzwiller wave functions for itinerant ferromagnetism

Abstract

Multi-band Gutzwiller-correlated wave functions reconcile the contrasting concepts of itinerant band electrons versus electrons localized in partially filled atomic shells. The approximate evaluation of these variational ground states becomes exact in the limit of large coordination number. The result allows the identification of quasi-particle band structures for correlated electron systems. As a first application, we summarize a study of itinerant ferromagnetism in a two-band model, thereby elucidating the co-operation of the Coulomb repulsion and the Hund's-rule exchange. Then, we present results of calculations for ferromagnetic nickel, using a realistic 18 spin-orbital basis of 4s, 4p and 3d valence electrons. Good agreement with the experimental ground-state properties of nickel is obtained. In particular, the quasi-particle energy bands agree much better with the photo-emission and Fermi surface data than the band structure obtained from spin-density functional theory. Finally, we present results for the variational spinwave dispersion for our two-band model.