PROJECTS

Relativistic Optimized Potential Method for magnetic solids

PRINCIPAL INVESTIGATOR

PROJECT RESEARCH ASSISTANT

ABSTRACT

The project aims at implementing for the first time the relativistic optimized potential method (ROPM) for magnetic solids using the exact exchange (EEX) formulation together with the Random Phase Approximation (RPA) to account for correlation. This development first of all is meant to remove known shortcomings of the local spin density approximation (LSDA) as for example problems with the core polarisation contribution of hyperfine fields and with the spin-orbit induced orbital magnetic properties. These very appealing properties of the ROPM can be expected because it is an self-interaction free scheme and because it treats - in contrast to other approaches - spin and orbital magnetism on the same footing. A step-by-step implementation of the ROPM for solids as well as for atoms will be used for detailed comparison with results of other authors using alternative approaches. This will allow among other things to monitor the impact of spin-orbit-coupling, the reliability of approaches used to deal with correlation and the way orbital magnetism is dealt with. For this purpose complementary calculations will be done in addition on the basis of the LSDA+DMFT (dynamical mean field theory) scheme, that is designed to allow for an improved treatment of correlation effects compared to plain LSDA.