相关论文: Local force method for the ab initio tight-binding…
We have calculated Heisenberg exchange parameters for bcc-Fe, fcc-Co, and fcc-Ni using the scalar-relativistic spin-polarized Green function technique within the tight-binding linear muffin-tin orbital method and by employing the magnetic…
We investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as a function of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles…
Prediction of the Curie temperature is of significant importance for the design of ferromagnetic materials. Even though the Curie temperature has been estimated using the Heisenberg model, magnetic exchange coupling parameters widely used…
We compute the temperature-dependent spin-wave spectrum and the magnetization for a spin system using the unified decoupling procedure for the high-order Green's functions for the exchange coupling and anisotropy, both in the classical and…
A novel implementation of the linear response time-dependent density functional theory addressing spin excitations in non-collinear magnets based on the Korringa-Kohn-Rostoker Green's function method is presented. Following the exposition…
We theoretically study the magnetic properties of iron germanium, known as one of canonical helimagnets. For this purpose we use the real-space spin Hamiltonian and micromagnetic model, derived in terms of Andersen's "local force theorem",…
We compare three first-principles methods of calculating the Curie temperature in two-dimensional (2D) ferromagnetic materials (FM), modeled using the Heisenberg model, and propose a simple formula for estimating the Curie temperature with…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
We study electron correlations and their impact on magnetic properties of bcc vanadium by a combination of density functional and dynamical mean-field theory. The calculated uniform magnetic susceptibility {in bcc structure} is of Pauli…
Dynamical Coherent-Potential Approximation (CPA) to correlated electrons has been extended to a system with realistic Hamiltonian which consists of the first-principles tight-binding Linear Muffintin Orbital (LMTO) bands and intraatomic…
Body-centered cubic (bcc) Fe-Mn systems are known to exhibit a complex and atypical magnetic behaviour from both experiments and 0 K electronic-structure calculations, which is due to the half-filled 3d-band of Mn. We propose effective…
We present a data set of calculated Curie temperatures for the main-phase compounds of rare-earth permanent magnets. We employ ab initio electronic structure calculations for the itinerant ferromagnetism and an effective spin model for the…
We propose a non-collinear spin-constrained method that generates training data for deep-learning-based magnetic model, which provides a powerful tool for studying complex magnetic phenomena that requires large-scale simulations at the…
We present a theory to model carrier mediated ferromagnetism in concentrated or diluted local moment systems. The electronic subsystem of the Kondo lattice model is described by a combined equation of motion / coherent potential…
The continuous displacement cluster variation method (CDCVM) has introduced local atomic displacements into the theoretical framework of the cluster variation method (CVM) by viewing an atom displaced from a Bravais lattice point as a…
Within the framework of time-dependent density functional theory combined with the Korringa-Kohn-Rostoker Green function formalism, we present a real space methodology to investigate dynamical magnetic excitations from first-principles. We…
The Kitaev model, defined on a honeycomb lattice, features an exactly solvable ground state with fractionalized Majorana fermion excitations, which can potentially form non-Abelian anyons crucial for fault-tolerant topological quantum…
Self - consistent temperature dependence of the average magnetization in quantum Heisenberg ferromagnet is obtained as a first approximation of perturbation theory on an inverse radius by application of the functional method for quantum…
The quantitative description of the electrical resistivity of a magnetic material remains challenging to this day. Qualitatively, it is well understood that the temperature-induced lattice and spin disorder determines the temperature…
The magnetic properties of a material are determined by a subtle balance between the various interactions at play, a fact that makes the design of new magnets a daunting task. High-throughput electronic structure theory may help to explore…