2001/07/02 by W. Weber, Weber, W., J. Buenemann +4
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Inorganic Fluorides and Related Compounds #Strongly Correlated Electrons (cond-mat.str-el) #Surface and Thin Film Phenomena #cond-mat.str-el
paper · pdf · doi:10.48550/arxiv.cond-mat/0107033
18 pages, 3 figures; will be published in the Proceedings of the Workshop on "Ground-State and Finite-Temperature Bandferromagnetism": K. Baberschke, M. Donath, W. Nolting, eds., "Band-Ferromagnetism" (Springer, Berlin, in press)
arxiv created 2001/07/02 · openalex publication_date 2001/07/02 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Multi-band Gutzwiller-correlated wave functions reconcile the contrasting concepts of itinerant band electrons versus electrons localized in partially filled atomic shells. The exact evaluation of these variational ground states in the limit of large coordination number allows the identification of quasi-particle band structures, and the calculation of a variational spinwave dispersion. The study of a generic two-band model elucidates the co-operation of the Coulomb repulsion and the Hund's-rule exchange for itinerant ferromagnetism. We present results of calculations for ferromagnetic nickel, using a realistic 18 spin-orbital basis of 4s, 4p and 3d valence electrons. 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 (SDFT).