Related papers: Parameterisation of non-collinear energy landscape…
The microscopic basis for the stability of itinerant ferromagnetism in correlated electron systems is examined. To this end several routes to ferromagnetism are explored, using both rigorous methods valid in arbitrary spatial dimensions, as…
We present a plane wave implementation of the magnetic force theorem, which provides a first principles framework for extracting exchange constants parameterizing a classical Heisenberg model description of magnetic materials. It is shown…
The concept of magnetic polaron is analysed and developed to elucidate the nature of itinerant charge carrier states in magnetic semiconductors and similar complex magnetic materials. By contrasting the scattering and bound states of…
It is demonstrated that the magnetic interactions can be drastically different for nano-sized systems compared to those of bulk or surfaces. Using a real-space formalism we have developed a method to calculate non-collinear magnetization…
We present a computational method to determine the exchange constants in isotropic spin models. The method uses the Hamiltonian and overlap matrices computed from density functional schemes that are based on nonorthogonal basis sets. We…
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…
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…
Fundamental flaws in the Heisenberg Hamiltonian are highlighted in the context of its application to BCC Fe, including the particular issues arising when modelling lattice defects. Exchange integrals are evaluated using the magnetic force…
We have analyzed the properties of a noncollinear magnetic phase obtained in the mean-field analysis of the model of two coupled Heisenberg subsystems. The domain of its existence and stability is narrow and depends on the ratio between the…
A systematic investigation of the microscopic conditions stabilizing itinerant ferromagnetism of correlated electrons in a single-band model is presented. Quantitative results are obtained by quantum Monte Carlo simulations for a model with…
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…
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…
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…
We formulate a low-energy theory for the magnetic interactions between electrons in the multi-band Hubbard model under non-equilibrium conditions determined by an external time-dependent electric field which simulates laser-induced spin…
We present an ab initio investigation of magnetic exchange interactions using the spin-spiral method implemented in the VASP code, with a comparative analysis of the self-consistent (SC) and magnetic force theorem (MFT) approaches. Using…
Calculations of stable and metastable magnetic states as well as minimum energy paths for transitions between states are carried out using a noncollinear extension of the multiple-impurity Alexander-Anderson model and a magnetic force…
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…
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…
The modern quantum theory of magnetism in solids is getting commonly derived using Green's functions formalism. The popularity draws itself from remarkable opportunities to capture the microscopic landscape of exchange interactions,…
Magnetism of transition metal (TM) oxides is usually described in terms of the Heisenberg model, with orientation-independent interactions between the spins. However, the applicability of such a model is not fully justified for TM oxides…