PROJECTS

Relativistic Optimized Potential Method for magnetic solids

PRINCIPAL INVESTIGATOR

PROJECT RESEARCH ASSISTANT

ABSTRACT

The aim of the project is to implement for the first time the relativistic optimized potential method (ROPM) for magnetic solids. This will be achieved by an extension of a non-relativistic approach that makes use of the Korringa-Kohn-Rostoker Green's function (KKR-GF) method of band structure calculation. Implementation will be done in various steps that allow in particular to study the impact of spin-orbit coupling for non-magnetic (semiconductors) and magnetic solids with the spin-magnetization dominating (ferromagnetic transition metal alloys). Because the ROPM leads to a current dependent potential it is expected that this new approach will give an improved description of orbital magnetism compared to standard calculations based on relativistic spin density functional theory or other available schemes. As a consequence, an implementation of the ROPM will allow to monitor the applicability and success of new correlation functionals over a wide range of properties of magnetic solids. Corresponding ROPM-based results will also supply important and helpful information to construct explicit functionals for the exchange correlation energy within the framework of current density functional theory (CDFT).