Berlin 2005 – wissenschaftliches Programm

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MA: Magnetismus

MA 12: Elektronentheorie

MA 12.7: Vortrag

Samstag, 5. März 2005, 10:30–10:45, TU EMH225

Multiple scattering formalism for correlated systems: A KKR+DMFT approach — •Ján Minár¹, L. Chioncel², A. Perlov¹, H. Ebert¹, M.I. Katsnelson² und A.I. Lichtenstein³ — ¹Dep. Chemie, LMU, Butenandtstr. 5-13, 81377 München, Germany — ²University of Nijmegen, NL-6525 ED Nijmegen, The Netherlands — ³Institut für Theoretische Physik, Universität Hamburg, 20355 Hamburg, Germany

We present a charge and self-energy self-consistent computational scheme for correlated systems based on the Korringa-Kohn-Rostoker (KKR) multiple scattering theory with the many-body effects described by the means of dynamical mean field theory (DMFT). The corresponding local multi-orbital and energy dependent self-energy is included into the set of radial differential equations for the single-site wave functions. The Green’s function is written in terms of the multiple scattering path operator, the later one being evaluated using the single-site solution for the t-matrix that in turn is determined by the wave functions. An appealing feature of this approach is that it allows to consider local quantum and disorder fluctuations on the same footing. Within the Coherent Potential Approximation (CPA) the correlated atoms are placed into a combined effective medium determined by the dynamical mean field theory (DMFT) self-consistency condition. Results of corresponding calculations for pure Fe, Ni and Fe_xNi_1−x alloys are presented.