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

Abstract

Magnetic Compton profiles (MCPs) of Ni and Fe along the [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 do 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 an indication of spin polarization and the intrinsic nature of the Ni 6 eV satellite, a genuine many-body feature.