Regensburg 2007 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Downloads | Hilfe

MA: Fachverband Magnetismus

MA 4: Electron Theory of Magnetism

MA 4.2: Vortrag

Montag, 26. März 2007, 10:30–10:45, H23

Relativistic formulation of the Korringa-Kohn-Rostoker nonlocal coherent-potential approximation — •Diemo D. Ködderitzsch¹, Hubert Ebert¹, and Derwyn Rowlands² — ¹Ludwig-Maximilians-Universität München, Department Chemie und Biochemie, Physikalische Chemie — ²H. H. Wills Physics Laboratory, University of Bristol, Bristol BS8 1TL, United Kingdom

For years the Korringa-Kohn-Rostoker (KKR) coherent-potential approximation (CPA) has been widely and successfully used to describe the electronic structure of disordered systems like alloys. As a single-site mean field theory the CPA is not able to describe short-range order (e.g. clustering) effects. The recently introduced [1] KKR nonlocal coherent-potential approximation (KKR-NLCPA) provides a sound basis for systematically including important environmental effects within an ab initio description of disordered systems.

Here we propose a fully relativistic formulation of the KKR-NLCPA which is designed for the treatment of magnetically-ordered alloys. Crucial to its implementation is a reformulation of the basic algorithm and a symmetrisation of the fundamental coarse-graining procedure, which we describe in detail. As a first application of the approach we study the electronic and magnetic properties of the ferromagnetic FePt system.

[1] D.A. Rowlands, J. Phys.: Condensed Matter 16, 3179, (2006) and references therein; D.A. Rowlands, J.B. Staunton, and B.L.Györffy. Phys. Rev. B67, 115109 (2003).