相关论文: First-principles study of magnetic interactions in…

The classical Heisenberg type spin Hamiltonian is widely used for simulations of finite temperature properties of magnetic metals often using parameters derived from first principles calculations. In itinerant electron systems, however, the…

The critical behavior of the cubic helimagnet FeGe was obtained from isothermal magnetization data in very close vicinity of the ordering temperature. A thorough and consistent scaling analysis of these data revealed the critical exponents…

The spin-1 Heisenberg model on a triangular lattice with the ferromagnetic nearest- and antiferromagnetic third-nearest-neighbor exchange interactions, $J_1=-(1-p)J$ and $J_2=pJ$, $J>0$ $ (0 \leq p \leq 1)$, is studied with the use of the…

We report on {\it ab initio} time-dependent spin dynamics simulations for a two-center magnetic molecular complex based on time-dependent non-collinear spin density functional theory. In particular, we discuss how the dynamical behavior of…

We present a spin-rotation-invariant Green-function theory for the dynamic spin susceptibility in the spin-1/2 antiferromagnetic t-J Heisenberg model on the honeycomb lattice. Employing a generalized mean-field approximation for arbitrary…

Spin-crossover compounds, which are characterized by magnetic ions showing low-spin and high-spin states at thermally accessible energies, are ubiquitous in nature. We here focus on the effect of an exchange interaction on the collective…

We investigate the itinerant ferromagnetism using a diluted spin-fermion model, derived from a repulsive Hubbard model, where itinerant fermions are coupled antiferromagnetically to auxiliary fields in a three-dimensional simple cubic…

The spin Green's function of the antiferromagnetic Heisenberg model on a triangular lattice is calculated using Mori's projection operator technique. At T=0 the spin excitation spectrum is shown to have gaps at the wave vectors of the…

We explore the derivation of interatomic exchange interactions in ferromagnets within density-functional theory (DFT) and the mapping of DFT results onto a spin Hamiltonian. We delve into the problem of systems comprising atoms with strong…

The exchange-driven contribution to the magnetoelectric susceptibility $\hat\alpha$ is formulated using a microscopic model Hamiltonian coupling the spin degrees of freedom to lattice displacements and electric field, which may be…

The Fe$_{n}$GeTe$_{2}$ systems are newly discovered two-dimensional van-der-Waals materials, exhibiting magnetism at room temperature. The sub-systems belonging to Fe$_{n}$GeTe$_{2}$ class are special because they show site-dependent…

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…

We study the magnetic structure of the ground state of an itinerant Fermi system of spin-\nicefrac{1}{2} particles with magnetic dipole-dipole interactions. We show that, quite generally, the spin state of particles depend on its momentum,…

Using density functional theory, we investigate the interplay between the stacking order and sequence of bilayers composed of an Fe and a Rh layer on the Re(0001) and their magnetic properties. We find that fcc/ffc stacked bilayers are…

The interelectronic-interaction effect on the transition probabilities in high-Z He-like ions is investigated within a systematic quantum electrodynamic approach. The calculation formulas for the interelectronic-interaction corrections of…

The magnetic properties of a variety of materials with promise for technological applications have been described by models in which fermions are coupled to local moment spins. Monte Carlo studies of such models usually ignore…

The magnetic properties of the intermetallic compound FeAl are investigated using exact exchange density functional theory. This is implemented within a state of the art all-electron full potential method. We find that FeAl is magnetic with…

We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference density. We show how a first order expansion about a density…

We have investigated the magnetic properties of Fe, Co, and Ni at finite temperatures on the basis of the first-principles dynamical coherent potential approximation (CPA) in order to clarify the role of the exchange interaction energy…

We explore magnetic behavior of kagome francisites Cu3Bi(SeO3)2O2X (X = Cl and Br) using first-principles calculations. To this end, we propose an approach based on the Hubbard model in the Wannier functions basis constructed on the level…