Related papers: Ab initio methodology for magnetic exchange parame…
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…
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…
In this report we review the method of explicit calculations of interatomic exchange interactions of magnetic materials. This involves exchange mechanisms normally referred to as Heisenberg exchange, Dzyaloshinskii-Moriya interaction and…
Two-dimensional (2D) magnets host a wide range of exotic magnetic textures, whose low-energy excitations and finite-temperature properties are typically described by effective spin models based on Heisenberg-like Hamiltonians. A key…
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…
In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…
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…
Using an effective Hamiltonian including the Zeeman and internal interactions, we describe the quantum theory of magnetization dynamics when the spin system evolves non-adiabatically and out of equilibrium. The Lewis-Riesenfeld dynamical…
We introduce a theoretical framework for computaions of anisotropic multipolar exchange interactions found in many spin--orbit coupled magnetic systems and propose a method to extract these coupling constants using a density functional…
The unjustifiable or wrong in the previous magnetism theories has been indicated in this paper. For a N electrons system with Heisenberg exchange integral, the correct exchange Hamilton should be of two terms, not only one as in the…
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 provide exact analytical expressions for the magnetic susceptibility function in the high temperature expansion for finite Heisenberg spin systems with an arbitrary coupling matrix, arbitrary single-spin quantum number, and arbitrary…
An efficient method to compute magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem which evaluates linear response due to rotations of magnetic moments and uses a novel…
The spin-1/2 Heisenberg model is formulated in terms of a mean-field approximation (MFA) by using the matrix forms of spin operators $\hat{S}_x,\hat{S}_y$ and $\hat{S}_z$ in three-dimensions. The considered Hamiltonian consists of bilinear…
We present a systematic derivation of effective lattice spin Hamiltonians derived from a rotationally invariant multi-orbital Hubbard model including a term ensuring Hund's rule coupling. The Hamiltonians are derived down-folding the…
We consider the extended Hubbard model and introduce a corresponding Heisenberg-like problem written in terms of spin operators. The derived formalism is reminiscent of Anderson's idea of the effective exchange interaction and takes into…
We present a method of extracting the exchange parameters of the classical Heisenberg model from first-principles calculations of spin-spiral total energies based on density functional theory. The exchange parameters of the transition-metal…
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…
We derive an explicit matrix representation for the Hamiltonian of the Ising model in mutually orthogonal external magnetic fields, using as basis the eigenstates of a system of non-interacting \mbox{spin~$1/2$} particles in external…
Magnetism in strongly correlated honeycomb systems with $d^5$ electronic configuration has garnered significant attention due to its potential to realize the Kitaev spin liquid state, characterized by exotic properties. However, real…