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

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.

4 pages, 4 figures

References in corpus (3)

• About the strength of correlation effects in the electronic structure of iron
• Correlation effects in total energy of transition metals and related properties
• Ab initio electronic structure calculation of correlated systems: EMTO-DMFT approach

Cited by in corpus (13)

• Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations
• Valence-band satellite in the ferromagnetic nickel: LDA+DMFT study with exact diagonalization
• Bulk and element specific magnetism of the medium and high entropy Cantor-Wu alloys
• Calculating electron momentum densities and Compton profiles using the linear tetrahedron method
• Magnetic properties of Fe${}_{1-x}$Ni${}_x$ alloy from CPA+DMFT perspectives
• Transition from Pauli paramagnetism to Curie-Weiss behaviour in vanadium
• Electronic Correlations in Vanadium Revealed by Electron-Positron Annihilation Measurements
• Momentum space anisotropy of electronic correlations in Fe and Ni - an analysis of magnetic Compton profiles
• Electronic correlation effects and local magnetic moments in L1${}_0$ phase of FeNi
• Static corrections versus dynamic correlation effects in the valence band Compton profile spectra of Ni
• Magnetic Compton profiles of disordered Fe${}_{0.5}$Ni${}_{0.5}$ and ordered FeNi alloys
• Magnetic Compton profiles of Ni beyond the one-particle picture: numerically exact and perturbative solvers of dynamical mean-field theory
• Coulomb correlations and magnetic properties of L1${}_0$ FeCo: a DFT+DMFT study