Related papers: General spin models from noncollinear spin density…
We study the nature of spin excitations of individual transition metal atoms (Ti, V, Cr, Mn, Fe, Co and Ni) deposited on a Cu$_2$N/Cu(100) surface using both spin-polarized density functional theory (DFT) and exact diagonalization of an…
The Stochastic Series Expansion (SSE) quantum Monte Carlo method with directed loops is very efficient for spin and boson systems. The Heisenberg mode l and its generalizations, such as the $JQ_2$ model, are extensively simulated via this…
A spin Hamiltonian, which characterizes interatomic interactions between spin moments, is highly valuable in predicting and comprehending the magnetic properties of materials. A deeper understanding of the microscopic origin of magnetic…
Classical models of spin-lattice coupling are at present unable to accurately reproduce results for numerous properties of ferromagnetic materials, such as heat transport coefficients or the sudden collapse of the magnetic moment in hcp-Fe…
For many nonlinear physical systems, approximate solutions are pursued by conventional perturbation theory in powers of the non-linear terms. Unfortunately, this often produces divergent asymptotic series, collectively dismissed by Abel as…
We present a semilocal exchange-correlation energy functional for noncollinear spin density functional theory based on short-range expansions of the spin-resolved exchange hole and the two-body density matrix. Our functional is explicitly…
Recent studies have shown that the non-relativistic antiferromagnetic ordering could generate momentum-dependent spin splitting analogous to the Rashba effect, but free from the requirement of relativistic spin-orbit coupling. Whereas the…
We develop a comprehensive description of static and dynamic spin-transfer torque at interfaces between a normal metal and a magnetic material. Specific examples of the latter include ferromagnets, collinear and noncollinear…
A method to calculate the effective spin Hamiltonian for a transition metal impurity in a non- magnetic insulating host is presented and applied to the paradigmatic case of Fe in MgO. In a first step we calculate the electronic structure…
Atomic-scale modeling of magnetic materials requires precise treatment of coupled spin-lattice degrees of freedom (DOFs). Traditional spin-lattice dynamics (SLD), employing Newtonian equation for lattice evolution and the…
A method is proposed for obtaining a systematic expansion of thermodynamic functions of spin systems with large spin S in powers of 1/S. It uses the cumulant technique and a coherent-state representation of the partition function Z. The…
Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…
Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices. However, accurately modeling these in transition-metal and rare-earth…
The stochastic series expansion (SSE) algorithm is one of the most powerful quantum Monte Carlo methods and has been extensively applied to the study of quantum many body systems. Its efficiency is particularly enhanced with a deterministic…
We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure…
Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key…
The Cluster Expansion (CE) Method encounters significant computational challenges in multicomponent systems due to the computational expense of generating training data through density functional theory (DFT) calculations. This work aims to…
Accurate modeling of spin-orbit coupling and noncollinear magnetism requires noncollinear density functionals within the two-component generalized Kohn-Sham (GKS) framework, yet constructing and implementing noncollinear functionals remains…
We theoretically study a spin Hamiltonian for spin-orbit-coupled ferromagnets on the honeycomb lattice. We find that the effective Hamiltonian for magnons, a quanta of spin-wave excitations from ordered states, is equivalent to the Haldane…
Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large…