Momentum-dependent susceptibilities and magnetic exchange in bcc iron from supercell DMFT calculations

Abstract

We analyze the momentum- and temperature dependences of the magnetic susceptibilities and magnetic exchange interaction in paramagnetic bcc iron by a combination of density functional theory and dynamical mean-field theory (DFT+DMFT). By considering a general derivation of the orbital-resolved effective model for spin degrees of freedom for Hund's metals, we relate momentum-dependent susceptibilities in the paramagnetic phase to the magnetic exchange. We then calculate non-uniform orbital-resolved susceptibilities at high-symmetry wave vectors by constructing appropriate supercells in the DMFT approach. Extracting the irreducible parts of susceptibilities with respect to Hund's exchange interaction, we determine the corresponding orbital-resolved exchange interactions, which are then interpolated to the whole Brillouin zone. Using the spherical model we estimate the temperature dependence of the resulting exchange between local moments.

18 pages, 6 figures

References in corpus (11)

• Fermi-liquid instabilities at magnetic quantum phase transitions
• Theory of quasiparticle spectra for Fe, Co, and Ni: bulk and surface
• Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
• Local magnetic moments in iron and nickel at ambient and Earth's core conditions
• Electronic correlations determine the phase stability of iron up to the melting temperature
• Ab initio electronic structure calculation of correlated systems: EMTO-DMFT approach
• Electronic properties and magnetism of iron at the Earth's inner core conditions
• Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations
• Magnetic exchange in $\alpha$-iron from the ab initio calculations in the paramagnetic phase
• Role of magnetic degrees of freedom in a scenario of phase transformations in steel
• Electronic correlations in Fe at Earth's inner core conditions: effect of doping with Ni

Cited by in corpus (20)

• Spin dynamics of itinerant electrons: local magnetic moment formation and Berry phase
• Electronic structure, magnetism and exchange integrals in transition metal oxides: role of the spin polarization of the functional in DFT+$U$ calculations
• Local force method for the ab initio tight-binding model with spin-dependent hopping
• Local magnetic moment formation and Kondo screening in the half filled two dimensional single band Hubbard model
• Exchange interactions in iron and nickel: DFT+DMFT study in paramagnetic phase
• Effect of density of states peculiarities on Hund's metal behavior
• Transition from Pauli paramagnetism to Curie-Weiss behaviour in vanadium
• Itinerant magnetism of chromium under pressure: a DFT+DMFT study
• Effect of Non-Heisenberg Magnetic Interactions on Defects in Ferromagnetic Iron
• Magnetic properties of half metal from the paramagnetic phase: DFT+DMFT study of exchange interactions in CrO${}_2$
• Magnetic exchange and susceptibilities in fcc iron: A supercell dynamical mean-field theory study
• Reciprocal space study of Heisenberg exchange interactions in ferromagnetic metals
• Electronic correlation effects and local magnetic moments in L1${}_0$ phase of FeNi
• Magnetic fluctuations and superconducting pairing in $\epsilon$-iron
• MXene Fe2C as a promising candidate for the 2D XY ferromagnet
• Electron correlation effects in paramagnetic cobalt
• Coulomb correlations and magnetic properties of L1${}_0$ FeCo: a DFT+DMFT study
• Exchange interactions in itinerant magnets: the effects of local particle-hole irreducible vertex corrections and SU(2) symmetry of Hund interaction
• Local magnetic moment formation and Kondo screening in the presence of Hund exchange: the two-band Hubbard model analysis
• First-principles study of magnetic interactions in FeGe