Correlation effects in transition metals and their alloys studied using the fully self-consistent KKR-based LSDA + DMFT scheme

摘要

Recent results on magnetic and spectroscopic properties of transition metals, alloys and their surfaces which were obtained by using the LSDA + DMFT (local spin density approximation plus dynamical mean field theory) approach are reviewed. Corresponding calculations exploit the various advantageous features offered by an LSDA + DMFT implementation on the basis of the KKR (Korringa-Kohn-Rostoker) band structure method. This fully self-consistent, with respect to charge and self-energy, approach allows one to investigate the impact of correlation effects in ordered as well as disordered systems. For the latter case the coherent potential approximation is used. The fully relativistic formulation implemented for space filling potentials gives us the opportunity to study various ground state properties, for example, orbital magnetic moments and total energies. Here, in addition, it is demonstrated that the combination of the one-step model of valence band photoemission with the LSDA + DMFT approach gives detailed insight, in particular for the angle-resolved mode of this spectroscopy.