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.

arXiv comment8 pages, 6 figures

References in corpus (52)

• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Continuous-time Monte Carlo methods for quantum impurity models
• The numerical renormalization group method for quantum impurity systems
• A continuous-time solver for quantum impurity models
• Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
• Dynamical singlets and correlation-assisted Peierls transition in VO2
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• Continuous Time Quantum Monte Carlo method for fermions
• Cellular Dynamical Mean Field Approach to Strongly Correlated Systems
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• Muffin Tin Orbitals of Arbitrary Order
• Dynamical vertex approximation - a step beyond dynamical mean field theory
• First principles approach to the electronic structure of strongly correlated systems: combining GW and DMFT
• Antiferromagnetism and d-wave superconductivity in cuprates: a uster DMFT study
• Janus-faced influence of the Hund's rule coupling in strongly correlated materials
• Variational cluster approach to correlated electron systems in low dimensions
• Spin freezing transition and non-Fermi-liquid self-energy in a 3-orbital model
• First- principle calculations of magnetic interactions in correlated systems
• Theoretical evidence for strong correlations and incoherent metallic state in FeSe
• Linear Response Calculations of Spin Fluctuations
• Extended Dynamical Mean Field Theory and GW method
• 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
• Multiple scattering formalism for correlated systems: A KKR+DMFT approach
• Effects of strain on the electronic structure of VO_2
• Hund's coupling and the metal-insulator transition in the two-band Hubbard model
• Electronic structure and magnetic properties of correlated metals: A local self-consistent perturbation scheme
• Electronic correlations at the alpha-gamma structural phase transition in paramagnetic iron
• LDA++ approach to electronic structure of magnets: correlation effects in iron
• Calculated phonon spectra of paramagnetic iron at the alpha-gamma phase transition
• Self consistent GW determination of the interaction strength: application to the iron arsenide superconductors
• 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
• Orbital selective local moment formation in iron: first principle route to an effective model
• Magnetic susceptibility, exchange interactions and spin-wave spectra in the local spin density approximation
• Pressure-Driven Metal-Insulator Transition in Hematite from Dynamical Mean-Field Theory
• Ab initio electronic structure calculation of correlated systems: EMTO-DMFT approach
• Multi-orbital Kondo physics of Co in Cu hosts
• A new numerical algorithm for the double-orbital Hubbard model -- Hund-coupled pairing symmetry in the doped case
• Dynamical mean-field approach to materials with strong electronic correlations
• Krylov implementation of the hybridization expansion impurity solver and application to 5-orbital models
• Relevance of complete Coulomb interaction matrix for the Kondo problem: Co impurity on Cu(111)
• 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
• Magnetic Compton profiles of Fe and Ni corrected by dynamical electron correlations
• Evidence for strong Coulomb correlations in metallic phase of vanadium dioxide
• Renormalized spectral function for Co adatom on the Pt(111) surface

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