Orbital magnetism in transition-metal systems: The role of local correlation effects

TL;DR

This paper demonstrates that combining relativistic DFT with DMFT improves the accuracy of orbital magnetic moments in transition-metal systems and their alloys, providing a better understanding of correlation effects.

Contribution

It introduces an improved computational scheme that accurately captures both dynamical spectral functions and static magnetic properties in correlated transition-metal systems.

Findings

Enhanced orbital moment predictions for Fe, Co, Ni, and their alloys.

Accurate spectral functions and magnetic properties in disordered metals.

Outperforms previous orbital polarization correction methods.

Abstract

The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the previous studies based on the orbital polarization corrections we obtain an improved description of the orbital moments for wide range of studied systems as bulk Fe, Co and Ni, Fe-Co disordered alloys and 3$d$ impurities in Au. The proposed scheme can give simultaneously a correct dynamical description of the spectral function as well as static magnetic properties of correlated disordered metals.