We propose a simplified version of self-interaction corrected local spin-density (SIC-LSD) approximation, based on multiple scattering theory, which implements self-interaction correction locally, within the KKR method. The multiple scattering aspect of this new SIC-LSD method allows for the description of crystal potentials which vary from site to site in a random fashion and the calculation of physical quantities averaged over ensembles of such potentials using the coherent potential approximation. This facilitates applications of the SIC to alloys and pseudoalloys which could describe disordered local moment systems, as well as intermediate valences. As a demonstration of the method, we study the well-known alpha-gamma phase transition in Ce, where we also explain how SIC operates in terms of multiple scattering theory.

Strongly correlated 3d-transition-metal oxides show a variety of interesting magnetic and electronic properties which make them potential candidates in the new field of spintronics. Due to strong on-site Coulomb-repulsions of 3d-electrons, density functional theory in local spin-density approximation (DFT-LSD) fails in giving an adequate electronic structure of these materials. Self-interacton corrected (SIC)-DFT-LSD strongly improves the description of such systems. Here we study the magnetic interactions in NiO and the NiO (100) surface in the framework of SIC-LSD. We extract exchange interaction constants of these systems by mapping total energies of different magnetic configurations onto a Heisenberg-Hamiltonian. Further we have investigated the effect of creating cation-vacancies in such systems. We find half-metallic behaviour for Mn0.97O and Ni0.97O. In particular, for NiO we find a half-metallic antiferromagnet which might have potential application in spintronics.

We discuss an application of the self-interaction-corrected local spin density (SIC-LSD) approximation to study electronic structure of some half-metallic ferromagnets and ferromagnetic insulators of current interest in spintronics. Both d- and f-electron materials are considered, and we concentrate on the nominal valence and ground state properties of these systems.

Self-interaction corrected local spin density approximation has been used to study the possibility of localization in Sr2RuO4 and Ca2RuO4. Although the energy difference between specific localized and delocalized solutions can be small (∼30mRy/Ru), we do not find evidence for strong static correlations.

We report on vacancy induced half-metallicity in the prototype Mott-insulating substances MnO and NiO. By embedding a cation vacancy into a magnetic system a new road opens up to the construction of half-metallic antiferromagnets. For Ni0.97O we find a half-metallic antiferromagnet, a system hitherto only proposed for complicated crystal structures.

We applied the self-interaction corrected (SIC) LSDA formalism to study the electronic structure of NiO and its (001) surface. Different magnetic orderings at the surface have been considered and the prediction of a stable ideal AF2 termination confirms that SIC-LSDA gives a sensible description of this system. Extracted bulk exchange constants are strongly improved over LSDA results.

The electronic and magnetic structure of bulk NiO and the NiO(100) surface is calculated using density-functional theory (DFT) in the local-spin-density (LSD) approximation including self-interaction corrections. We calculate the exchange coupling constants in bulk NiO and at the NiO(100) surface and show that in the case of bulk they agree better with experiment than the standard DFT calculations in the LSD approximation. We develop a model for the exchange interactions at the NiO(100) surface and discuss how they change from the surface to bulk.

We applied the self-interaction corrected (SIC) LSDA formalism to study the electronic structure of NiO and-its (0 0 1) surface. Different magnetic orderings at the surface have been considered and the prediction of a stable ideal AF2 termination confirms that SIC-LSDA gives a sensible description of this system. Extracted bulk exchange constants are strongly improved over LSDA results. (C) 2002 Elsevier Science B.-V. All rights reserved.

The charge transfer upon alloying and the screening of the core hole in the x-ray absorption process in Pd-Ag alloys are discussed according to different models and with respect to different quantities. The charge transfers are analyzed using the first-principles electronic structure and spectrum calculations based on the linear muffin-tin orbitals method. Experimentally, both Pd and Ag gain d charge and lose non-d charge in Pd-Ag compared to pure Pd and Ag. The theoretical result agrees with the experimental one for Pd whereas the calculated charge transfer for Ag is in contradiction with the experimental result. This discrepancy is attributed to the differences in the electronic structure of Pd and Ag requiring new interpretation of the Ag x-ray-absorption near-edge structures of Pd-Ag alloys. [S0163-1829(99)02831-3].