Momentum space anisotropy of electronic correlations in Fe and Ni - an analysis of magnetic Compton profiles

Abstract

The total and magnetically resolved Compton profiles are analyzed within the combined density functional and dynamical mean field theory for the transition metal elements Fe and Ni. A rather good agreement between the measured and computed magnetic Compton profiles (MCPs) of Fe and Ni is obtained with the standard Local Spin Density Approximation (LSDA). By including local but dynamic many-body correlations captured by Dynamical Mean Field Theory (DMFT), the calculated magnetic Compton profile is further improved when compared with experiment. The second moment of the difference of the total Compton profiles between LSDA and DMFT, along the same momentum direction, has been used to discuss the strength of electronic correlations in Fe and Ni.

submitted to PRB, 24 pages, 7 figures

References in corpus (6)

• Screened Coulomb interaction in the maximally localized Wannier basis
• Theory of quasiparticle spectra for Fe, Co, and Ni: bulk and surface
• Correlation effects in total energy of transition metals and related properties
• Ab initio electronic structure calculation of correlated systems: EMTO-DMFT approach
• Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations
• Rotationally-Invariant Exchange Interaction: The Case of Paramagnetic Iron

Cited by in corpus (4)

• Calculating electron momentum densities and Compton profiles using the linear tetrahedron method
• Electronic Correlations in Vanadium Revealed by Electron-Positron Annihilation Measurements
• Static corrections versus dynamic correlation effects in the valence band Compton profile spectra of Ni
• Magnetic Compton profiles of Ni beyond the one-particle picture: numerically exact and perturbative solvers of dynamical mean-field theory