Gutzwiller-Correlated Wave Functions: Application to Ferromagnetic Nickel

TL;DR

This paper demonstrates that multi-band Gutzwiller theory accurately models the electronic and magnetic properties of ferromagnetic nickel, aligning well with experimental data and surpassing density functional theory predictions.

Contribution

The work applies and extends multi-band Gutzwiller theory to ferromagnetic nickel, providing analytical derivations and capturing complex magnetic and electronic behaviors.

Findings

Accurate quasi-particle band structure of nickel

Correct exchange splittings and Fermi-surface topology

Reproduction of magnetic anisotropy and Fermi-surface changes

Abstract

Ferromagnetic Nickel is the most celebrated iron group metal with pronounced discrepancies between the experimental electronic properties and predictions of density functional theories. In this work, we show in detail that the recently developed multi-band Gutzwiller theory provides a very good description of the quasi-particle band structure of nickel. We obtain the correct exchange splittings and we reproduce the experimental Fermi-surface topology. The correct (111)-direction of the magnetic easy axis and the right order of magnitude of the magnetic anisotropy are found. Our theory also reproduces the experimentally observed change of the Fermi-surface topology when the magnetic moment is oriented along the (001)-axis. In addition to the numerical study, we give an analytical derivation for a much larger class of variational wave-functions than in previous investigations. In particular, we cover cases of superconductivity in multi-band lattice systems.