Ab-initio calculations of the optical and magneto-optical properties of moderately correlated systems: accounting for correlation effects

TL;DR

This paper investigates how dynamical correlation effects influence the magneto-optical properties of ferromagnetic Fe and Ni, showing improved agreement with experiments when these effects are included.

Contribution

It introduces ab-initio calculations incorporating dynamical correlations via DMFT-SPTF to better predict magneto-optical properties of Fe and Ni.

Findings

Dynamical correlations significantly affect Ni's spectra.

Calculated properties align better with experiments than LDA.

Temperature dependence of self-energy impacts optical conductivity.

Abstract

The influence of dynamical correlation effects on the magneto-optical properties of ferromagnetic Fe and Ni has been investigated. In addition the temperature dependence of the self-energy and its influence on the DOS and optical conductivity is considered. Magneto-optical properties were calculated on the basis of the one-particle Green's function, which was obtained from the DMFT-SPTF procedure. It is shown that dynamical correlations play a rather important role in weakly correlated Fe and substantially change the spectra for moderately correlated Ni. Magneto-optical properties obtained for both systems are found in better agreement with experiment than by conventional LDA calculations.