Related papers: OstravaJ: a tool for calculating magnetic exchange…
We study the exchange constants of MnV$_2$O$_4$ using magnetic force theorem and local spin density approximation of density functional theory supplemented with a correction due to on-site Hubbard interaction U. We obtain the exchanges for…
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…
Theoretical prediction of the 2nd-order magnetic transition temperature (TM) used to be arduous. Here, we develop a first principle-based, fully automatic structure-to-TM method for two-dimensional (2D) magnets whose effective Hamiltonians…
We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in…
The dissipative mechanism in weakly collisional plasma is a topic that pervades decades of studies without a consensus solution. We compare several energy dissipation estimates based on energy transfer processes in plasma turbulence and…
The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…
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…
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…
We report a study of the anisotropic exchange interactions in bulk CrO_2 calculated from first principles within density functional theory. We determine the exchange coupling energies, using both the experimental lattice parameters and…
We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) using a recently proposed hybrid density-functional method in which the fraction of…
We present a technique to map an electronic model with local interactions (a generalized multi-orbital Hubbard model) onto an effective model of interacting classical spins, by requiring that the thermodynamic potentials associated to spin…
A diathermal wall between two heat baths at different temperatures can be mimicked by a layer of independent spin pairs with some internal energy and where each spin $\sigma_a$ is flipped by thermostat $a$ ($a=1,2$). The transition rates…
We present Aurora, an open-source package for particle transport, neutrals and radiation modeling in magnetic confinement fusion plasmas. Aurora's modern multi-language interface enables simulations of 1.5D impurity transport within…
In this work, we propose a path integral-inspired formalism for computing the quantum thermal expectation values of spin systems, when subject to magnetic fields that can be time-dependent and can accommodate the presence of Heisenberg…
Interest in all-optical spin switching (AOS) is growing rapidly. The recent discovery of AOS in Mn$_2$RuGa provides a much needed clean case of crystalline ferrimagnets for theoretical simulations. Here, we attempt to simulate it using the…
We represent an approach to calculate micromagnetic model parameters such as the tensor of exchange stiffness, Dzyaloshinskii-Moriya interaction (DMI) as well as spin-wave stiffness. The scheme is based on the fully relativistic…
The study of complex oxides and oxide heterostructures have dominated the field of experimental and theoretical condensed matter research for the better part of the last few decades. Powerful experimental techniques like molecular beam…
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…
There exist methods for determining effective conservative interactions in coarse grained particle based mesoscopic simulations. The resulting models can be used to capture thermal equilibrium behavior, but in the model system we study do…
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for…