Exchange interactions in itinerant magnets: the effects of local particle-hole irreducible vertex corrections and SU(2) symmetry of Hund interaction
arXiv:2504.08018 · doi:10.1103/179m-rrjc
Abstract
We study exchange interactions in iron and nickel within the DFT+DMFT approach with density-density and SU(2) symmetric Coulomb interaction. In particular, we analyze the representation of exchange interactions through the electron non-local Green's functions, connecting the local particle-hole (ph) irreducible interaction vertices. While the neglect of the local ph-irreducible vertex corrections, suggested previously within the dual fermion approach [E. A. Stepanov, et.al., Phys. Rev. Lett. {\bf 121}, 037204 (2018)], yields the result corresponding to the generalization of the magnetic force theorem approach, we argue that these vertex corrections are in fact less important for strong localized magnets, such as iron, but become more essential for weak itinerant magnets, such as nickel. At the same time, the overall account of the local vertex and self-energy corrections in the so-called renormalized magnetic force theorem approach is essential for iron, and less important for nickel. The difference of the results of density-density and SU(2) symmetric Coulomb interaction is found to be relatively small, in contrast to the Curie temperature and the value of the local magnetic moment.
arXiv comment12 pages, 7 figures
References in corpus (49)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
- Wannier90 as a community code: new features and applications
- A continuous-time solver for quantum impurity models
- Precision and efficiency in solid-state pseudopotential calculations
- Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
- Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
- Continuous Time Quantum Monte Carlo method for fermions
- First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
- Ab-initio calculations of exchange interactions, spin-wave stiffness constants, and Curie temperatures of Fe, Co, and Ni
- TRIQS: A Toolbox for Research on Interacting Quantum Systems
- Janus-faced influence of the Hund's rule coupling in strongly correlated materials
- TRIQS/CTHYB: A Continuous-Time Quantum Monte Carlo Hybridization Expansion Solver for Quantum Impurity Problems
- Spin freezing transition and non-Fermi-liquid self-energy in a 3-orbital model
- First- principle calculations of magnetic interactions in correlated systems
- TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
- Local Electronic Correlation at the Two-Particle Level
- Exchange interaction parameters and adiabatic spin-wave spectra of ferromagnets: A "renormalized magnetic force theorem"
- Local magnetic moments in iron and nickel at ambient and Earth's core conditions
- LDA++ approach to electronic structure of magnets: correlation effects in iron
- Microscopic origin of Heisenberg and non-Heisenberg exchange interactions in ferromagnetic bcc Fe
- Ab initio dynamical vertex approximation
- Strong-Coupling Expansion for the Hubbard Model
- Orbital selective local moment formation in iron: first principle route to an effective model
- Hundness versus Mottness in a three-band Hubbard-Hund model: On the origin of strong correlations in Hund metals
- Magnetic susceptibility, exchange interactions and spin-wave spectra in the local spin density approximation
- The exchange coupling and spin waves in metallic magnets: removal of the long-wave approximation
- QIST: An open source continuous-time quantum Monte Carlo impurity solver toolkit
- Exchange interactions and magnetic force theorem
- Superperturbation solver for quantum impurity models
- Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations
- Magnetic fluctuations and effective magnetic moments in γ-iron due to electronic structure peculiarities
- Effective Heisenberg model and exchange interaction for strongly correlated systems
- Spin dynamics of itinerant electrons: local magnetic moment formation and Berry phase
- QIST v0.7: An open source continuous-time quantum Monte Carlo impurity solver toolkit
- Rotationally-Invariant Exchange Interaction: The Case of Paramagnetic Iron
- Magnetic exchange in -iron from the ab initio calculations in the paramagnetic phase
- Momentum-dependent susceptibilities and magnetic exchange in bcc iron from supercell DMFT calculations
- Towards ab initio calculations with the dynamical vertex approximation
- Improved treatment of fermion-boson vertices and Bethe-Salpeter equations in non-local extensions of dynamical mean field theory
- Extracting Kondo temperature of strongly-correlated systems from the inverse local magnetic susceptibility
- Exchange interactions in iron and nickel: DFT+DMFT study in paramagnetic phase
- Magnetic Properties of the t-J Model in the Dynamical Mean-Field Theory
- DFT+DMFT study of exchange interactions in cobalt and their implications for the competition of hcp and fcc phases
- Magnetic properties of half metal from the paramagnetic phase: DFT+DMFT study of exchange interactions in CrO
- Dual Bethe-Salpeter equation for the multi-orbital lattice susceptibility within dynamical mean-field theory
- Reply to: "Extracting Kondo temperature of strongly-correlated systems from the inverse local magnetic susceptibility"
- Electron correlation effects in paramagnetic cobalt