Self-interaction correction in multiple scattering theory

TL;DR

This paper introduces a simplified self-interaction correction method within multiple scattering theory, enabling better modeling of disordered alloys and phase transitions like in cerium.

Contribution

It presents a new local SIC-LSD approach based on multiple scattering theory that can handle disordered systems and phase transitions more effectively.

Findings

Successfully applied to the $ ext{Ce}$ $eta$-$ ext{gamma}$ phase transition

Enables calculations of disordered alloys with self-interaction correction

Provides a theoretical explanation of SIC within multiple scattering framework

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.