Regensburg 2004 – wissenschaftliches Programm
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MA: Magnetismus
MA 13: Poster:Schichten(1-23),Spinabh.Trsp(24-41),Exch.Bias(42-56),Spindyn.(57-67),Mikromag.(68-76),Partikel(77-90),Spinelektr.(91-97),Elektr.Theo.(98-99),Mikromag+PhasÜ+Aniso.(100-105),Magn.Mat.(106-118),Messmethod.(119-121),Obflm.+Abbverf.(122-123)
MA 13.98: Poster
Dienstag, 9. März 2004, 15:00–19:00, Bereich A
Local Self-interaction Corrections in the Korringa-Kohn-Rostoker Method — •Diemo Ködderitzsch1,2, Martin Lüders2, Markus Däne1, Arthur Ernst3, Wolfram Hergert1, Dzidka Szotek2, Walter Temmerman2, Balas Györfy4, Patrick Bruno3, and Axel Svane5 — 1Dpt. of Physics Martin-Luther-University Halle-Wittenberg, Germany — 2Daresbury Laboratory, Warrington, UK — 3MPI of Microstructure Physics, Halle, Germany — 4HH Wills Physics Laboratory, University of Bristol, UK — 5Dept. of Astronomy and Physics, University of Aahus Denmark
Strong correlation effects which underline the electronic structure of transition metal oxides or lanthanide and actinide metals and their compounds cannot be adequately described in the framework of the local spin density approximation (LSDA) in the density functional theory (DFT). This can partly be attributed to the substantial self-interaction included in the LDA. To go beyond the LSDA-DFT self-interaction corrections (SIC) can be implemented in the band-picture. Such an approach has been used to describe, e.g., the magnetic properties of NiO or the γ → α phase transition of Ce.
We will present a simplified local rotationally invariant SIC scheme which can be efficiently implemented in the multiple scattering theory. The SIC within the Green’s function Korringa-Kohn-Rostoker (KKR) method can be used together with the coherent potential approximation (CPA) to treat alloy problems for correlated systems. The method is illustrated on the electronic structure study of NiO, the γ → α phase transition of Ce and CeTh alloys.