相关论文: Effect of Non-Heisenberg Magnetic Interactions on …

The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base…

The magnetic force theorem provides convenient ways to study exchange interactions in magnetic systems. However, it is well known that short range interactions in itinerant magnetic systems are poorly described with the conventional use of…

We study phenomenologically on the basis of two bilinearly coupled Heisen- berg models the phase diagram of some ferrimagnetic substances. Calculations are performed with the help of Landau energy obtained through applying the…

In this study, we use Hubbard-Corrected density functional theory (DFT+$U$) to derive spin model Hamiltonians consisting of Heisenberg exchange interactions up to the fourth nearest neighbors and bi-quadratic interactions. We map the…

A modification of the ground state of the classical-spin Heisenberg Hamiltonian in the presence of a weak superstructural distortion of an otherwise Bravais lattice is examined. It is shown that a slight modulation of the crystal lattice…

The recent development in the field of 2D magnetic materials urges reliable theoretical methodology for determination of magnetic properties. Among the available methods, ab initio four-state energy mapping based on Density Functional…

In this paper, we introduce an efficient, linear algebra-based method for optimizing supercell selection to determine Heisenberg exchange parameters from DFT calculations. A widely used approach for deriving these parameters involves…

We study classical Heisenberg antiferromagnets with uniaxial exchange anisotropy and a cubic anisotropy term on simple cubic lattices in an external magnetic field using ground state considerations and extensive Monte Carlo simulations. In…

Magnetic properties of layered high temperature superconductors with a weak interlayer coupling in the region of the critical fluctuations are investigated in the framework of the Ginzburg--Landau approach. The sample magnetization is…

We derive ab inito exchange parameters for general non-collinear magnetic configurations, in terms of a multiple scattering formalism. We show that the general exchange formula has an anisotropic-like term even in the absence of spin-orbit…

Magnetic materials are typically described in terms of the Heisenberg model, which provides an accurate account of thermodynamic properties when combined with first principles calculations. This approach is usually based on an energy…

Broken-symmetry (BS) approaches are widely employed to evaluate Heisenberg exchange parameters, primarily in combination with DFT calculations. For many magnetic materials, BS-DFT calculations give reasonable estimations of exchange…

The Landau problem for inhomogeneous magnetic fields is examined in a very general context and several interesting analogies with the Nielsen-Olesen vortices are established. Firstly we show that the Landau problem with non-homogeneous…

We analyze possible ways to calculate magnetic exchange interactions within the density functional theory plus dynamical mean-field theory (DFT+DMFT) approach in the paramagnetic phase. Using the susceptibilities obtained within the ladder…

Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by…

Classical Heisenberg antiferromagnets with uniaxial exchange anisotropy and a cubic anisotropy term in a field on simple cubic lattices are studied with the help of ground state considerations and extensive Monte Carlo simulations.…

A hierarchical multiscale approach to model the magnetization dynamics of ferromagnetic ran- dom alloys is presented. First-principles calculations of the Heisenberg exchange integrals are linked to atomistic spin models based upon the…

We consider a system of two interacting particles with like but unequal charges in a magnetic field in the planar geometry. We construct a complete basis of states compatible with both the axial symmetry and magnetic translations. The basis…

Mapping the magnetic exchange interactions from model Hamiltonian to density functional theory is a crucial step in multi-scale modeling calculations. Considering the usual magnetic force theorem but with arbitrary rotational angles of the…

We propose a method to determine the magnetic exchange interaction and on-site anisotropy tensors of extended Heisenberg spin models from density functional theory including relativistic effects. The method is based on the…