Gutzwiller-Correlated Wave Functions: Application to Ferromagnetic Nickel

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.

35 pages, 3 figures

References in corpus (3)

• First principles approach to the electronic structure of strongly correlated systems: combining GW and DMFT
• Unscreened Hartree-Fock calculations for metallic Fe, Co, Ni, and Cu from ab-initio Hamiltonians
• Magnetocrystalline anisotropy and orbital polarization in ferromagnetic transition metals

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• Superconductivity in the doped bilayer Hubbard model
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• Gutzwiller Density Functional Theory: a formal derivation and application to ferromagnetic nickel
• Linear-Response Dynamics from the Time-Dependent Gutzwiller Approximation
• Quantum embedding for molecules using auxiliary particles -- The ghost Gutzwiller Ansatz
• Exact response functions within the time-dependent Gutzwiller approach
• A possibility of high spin hole states in doped CoO${}_2$ layered systems
• Band antiferromagnetism in a two-band model for iron pnictides