Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations

Abstract

We present a rotationally invariant Hirsch-Fye quantum Monte Carlo algorithm in which the spin rotational invariance of Hund's exchange is approximated by averaging over all possible directions of the spin quantization axis. We employ this technique to perform benchmark calculations for the two- and three-band Hubbard models on the infinite-dimensional Bethe lattice. Our results agree quantitatively well with those obtained using the continuous-time quantum Monte Carlo method with rotationally invariant Coulomb interaction. The proposed approach is employed to compute the electronic and magnetic properties of paramagnetic $\alpha$ iron and nickel. The obtained Curie temperatures agree well with experiment. Our results indicate that the magnetic transition temperature is significantly overestimated by using the density-density type of Coulomb interaction.

8 pages, 6 figures

References in corpus (19)

• Continuous-time Monte Carlo methods for quantum impurity models
• The numerical renormalization group method for quantum impurity systems
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• Dynamical vertex approximation - a step beyond dynamical mean field theory
• Variational cluster approach to correlated electron systems in low dimensions
• Spin freezing transition and non-Fermi-liquid self-energy in a 3-orbital model
• Theoretical evidence for strong correlations and incoherent metallic state in FeSe
• High-spin to low-spin and orbital polarization transitions in multiorbital Mott systems
• Theory of quasiparticle spectra for Fe, Co, and Ni: bulk and surface
• Metal-Insulator phase diagram and orbital selectivity in 3-orbital models with rotationally invariant Hund coupling
• Correlation effects in total energy of transition metals and related properties
• Kondo decoherence: finding the right spin model for iron impurities in gold and silver
• Pressure-Driven Metal-Insulator Transition in Hematite from Dynamical Mean-Field Theory
• Ab initio electronic structure calculation of correlated systems: EMTO-DMFT approach
• Quantum Monte Carlo study for multiorbital systems with preserved spin and orbital rotational symmetries
• Valence-band satellite in the ferromagnetic nickel: LDA+DMFT study with exact diagonalization
• Rotationally-Invariant Exchange Interaction: The Case of Paramagnetic Iron
• Itinerant ferromagnetism in the multiorbital Hubbard model: a dynamical mean-field study
• Role of rotational symmetry in the magnetism of a multiorbital model

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• Static corrections versus dynamic correlation effects in the valence band Compton profile spectra of Ni