A self-consistent, relativistic implementation of the LSDA+DMFT method

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The project aims to exploit the various advantageous features offered by an implementation of the LSDA+DMFT approach on the basis of the KKR band structure method. This combination will allow in particular to investigate in a most realistic way the impact of correlation effects in disordered and inhomogeneous systems. Using a new real-space approach to calculate the Coulomb parameter Uemphasis will be laid on magnetic transition metal surfaces and clusters deposited on a non-magnetic substrate. These investigations will be complemented by corresponding work on related magnetic films and wires deposited on a non-magnetic substrate to study the dependency of correlation effects on the dimensionality of the system. The fully-relativistic formulation used will permit to study spin-orbit-induced properties as, e.g., orbital magnetic moments or the Dzyaloshinski-Moriya contribution to the exchange interaction in a most reliable way. This also applies for the description of magnetic dichroic phenomena in photoemission or magneto-optics that accounts for all matrix element effects. In particular an appropriate combination of the LSDA+DMFT with the one-step model of photoemission will be used to accompany experimental studies on a variety of strongly correlated systems within the Research Unit.