Regensburg 2004 – wissenschaftliches Programm
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TT: Tiefe Temperaturen
TT 24: Postersitzung III: Korrelierte Elektronen, ”Orbital Physics”
TT 24.3: Poster
Mittwoch, 10. März 2004, 14:30–19:00, Poster A
DFT-Gutzwiller Calculations for ferromagnetic bcc Nickel — •Torsten Ohm1, Stefan Weiser1, Werner Weber1, and Jörg Bünemann2 — 1Institut für Physik, Universität Dortmund — 2Fachbereich Physik, Phillips Universität Marburg
Thin films of bcc Nickel can be produced on appropriate substrates and can be studied experimentally; e.g., by photoemission spectroscopy. This has stimulated us to carry out a multi-band Gutzwiller calculation for the quasi-particle energy bands. Our single particle Hamiltonian is based on results of spin-density functional theory ground state calculations using the LAPW-Wien2k code. In the DFT calculations, some problems with the k-mesh integration had to be overcome in order to establish well converged total energy values. The spin-only magnetic moment is found to be about 20 percent smaller than in fcc Nickel. For the multi-band Gutzwiller calculations we use the DFT lattice constant and the same atomic Racah interaction parameters A,B, and C as in our previous calculations for fcc Nickel. The Gutzwiller quasi-particle bands and the Fermi surfaces are compared with the corresponding DFT results.