Local force method for the ab initio tight-binding model with spin-dependent hopping

Abstract

To estimate the Curie temperature of metallic magnets from first principles, we develop a local force method for the tight-binding model having spin-dependent hopping derived from spin density functional theory. While spin-dependent hopping is crucial for the self-consistent mapping to the effective spin model, the numerical cost to treat such non-local terms in the conventional Green's function scheme is formidably expensive. Here, we propose a formalism based on the kernel polynomial method (KPM), which makes the calculation dramatically efficient. We perform a benchmark calculation for bcc-Fe, fcc-Co, and fcc-Ni and find that the effect of the magnetic non-local terms is particularly prominent for bcc-Fe. We also present several local approximations to the magnetic non-local terms for which we can apply the Green's function method and reduce the numerical cost further by exploiting the intermediate representation of the Green's function. By comparing the results of the KPM and local methods, we discuss which local method works most successfully. Our approach provides an efficient way to estimate the Curie temperature of metallic magnets with a complex spin configuration.

10 pages, 3 figures

References in corpus (4)

• The Kernel Polynomial Method
• Calculation of the exchange constants of the Heisenberg model in the plane-wave based methods using the Green's function approach
• Novel magnetic orderings in the kagome Kondo-lattice model
• Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations

Cited by in corpus (17)

• Formation mechanism of helical Q structure in Gd-based skyrmion materials
• sparse-ir: optimal compression and sparse sampling of many-body propagators
• Exchange interactions and magnetic force theorem
• Multiscale space-time ansatz for correlation functions of quantum systems based on quantics tensor trains
• Magnetic exchange coupling in cuprate-analog $d^9$ nickelates
• Efficient ab initio many-body calculations based on sparse modeling of Matsubara Green's function
• Solving the Bethe-Salpeter equation with exponential convergence
• The Wannier Function Software Ecosystem for Materials Simulations
• Ab initio exploration of short-pitch skyrmion materials: Role of orbital frustration
• Plane wave implementation of the magnetic force theorem for magnetic exchange constants: Application to bulk Fe, Co and Ni
• Magnetic interactions in intercalated transition metal dichalcogenides: a study based on ab initio model construction
• Exchange constants for local spin Hamiltonians from tight-binding models
• Linear response theories for interatomic exchange interactions
• Multipolar ordering from dynamical mean field theory with application to CeB6
• Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition-metal alloys
• High-throughput calculations of antiferromagnets hosting anomalous transport phenomena
• Ferromagnetic state with large magnetic moments realized in epitaxially strained Sr3Ru2O7 films