Self-interaction correction in multiple scattering theory

Abstract

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 (CPA). 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.

17 pages, 17 figures, 4 tables, replaced by published version

References in corpus (6)

• The role of the lattice in the $\gamma \to \alpha$ phase transition of Ce: a high pressure neutron and x-ray diffraction study
• Modeling the actinides with disordered local moments
• The Korringa-Kohn-Rostoker Non-Local Coherent Potential Approximation (KKR-NLCPA)
• Half-Metallicity of LSMO
• Ab initio study of charge order in Fe3O4
• Ab initio charge, spin and orbital energy scales in LaMnO3

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