Orbital Polarization in Itinerant Magnets

TL;DR

This paper introduces a parameter-free method to calculate orbital polarization in metals, improving predictions of magnetic properties in transition metals and actinides by combining RPA and GW approaches.

Contribution

It presents a novel, parameter-free computational scheme for orbital polarization that enhances accuracy in magnetic property predictions for itinerant magnets.

Findings

Improved orbital magnetization calculations

Enhanced magnetic anisotropy energy predictions

Systematic approach applicable to transition metals and actinides

Abstract

We propose a parameter-free scheme of calculation of the orbital polarization (OP) in metals, which starts with the strong-coupling limit for the screened Coulomb interactions in the random-phase approximation (RPA). For itinerant magnets, RPA can be further improved by restoring the spin polarization of the local-spin-density approximation (LSDA) through the local-field corrections. The OP is then computed in the static GW approach, which systematically improves the orbital magnetization and the magnetic anisotropy energies in transition-metal and actinide compounds.