Magnetic Compton profiles of Fe and Ni corrected by dynamical electron correlations

TL;DR

This paper improves the theoretical modeling of magnetic Compton profiles in Ni and Fe by incorporating dynamical electron correlations via DMFT, leading to better agreement with experimental data and insights into many-body features.

Contribution

It introduces a combined DFT and DMFT approach to accurately model MCPs, highlighting the importance of electronic correlations for magnetic materials.

Findings

Inclusion of DMFT improves agreement with experimental MCPs.

Energy decomposition reveals spin polarization and the nature of Ni 6 eV satellite.

Demonstrates the significance of many-body effects in magnetic Compton profiles.

Abstract

Magnetic Compton profiles (MCPs) of Ni and Fe along [111] direction have been calculated using a combined Density Functional and many-body theory approach. At the level of the local spin density approximation the theoretical MCPs does not describe correctly the experimental results around the zero momentum transfer. In this work we demonstrate that inclusion of electronic correlations as captured by Dynamical Mean Field Theory (DMFT) improves significantly the agreement between the theoretical and the experimental MCPs. In particular, an energy decomposition of Ni MCPs gives indication of spin polarization and intrinsic nature of Ni 6 eV satellite, a genuine many-body feature.