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A4: Electronic Ground State and Excited State Properties of complex oxidic Structures

Main topics of the project are theoretical investigations of electronic ground state and excited state properties of complex oxidic structures including strong correlation effects and a complex real structure. Also disorder can be taken into account. Transition metal oxides are in the centre of interest. Methods of multiple scattering theory are combined with statistical methods to investigate the temperature dependence of magnetic effects. We go beyond the local spin density approximation of density functional theory in further developments of the method.

The investigations are based on ab initio calculations in the framework of density functional theory (DFT). The efficient and precise description of strong correlation effects in oxides as well as the inclusion of real structure information obtained experimentally or calculated by means of theoretical ab initio methods are indispensible for an adequate significance of the calculations to compare with experimental results.

Besides transition metal oxides on metal substrates also complex oxidic layer systems will be investigated. Relaxations at surfaces and interfaces will be studied by means of ab initio methods. This information will be taken into account in the calculation of electronic and magnetic properties. The methodology is developed in the framework of a so called multi-code approach.

The KKR (Korringa-Kohn-Rostoker) method will be further developed to calculate the magnetic properties of defects and impurities in oxidic layered systems. Methods of density functional theory will be combined with Monte Carlo methods to investigate the temperature dependence of magnetic effects.

Photoemission spectra of oxidic systems can be calculated with a Green’s function method. Self-interaction corrections will be combined with the GW approximation.

In the long term development of the methods an extension of the KKR multiple scattering code in direction dynamical mean field theory (DMFT) is planned.