相关论文: Efficient determination of the true magnetic struc…
The magnetic properties of a material are determined by a subtle balance between the various interactions at play, a fact that makes the design of new magnets a daunting task. High-throughput electronic structure theory may help to explore…
We have investigated the relation between magnetic ordered structure and magnetic refrigeration efficiency in the Ising model on a simple cubic lattice using Monte Carlo simulations. The magnetic entropy behaviors indicate that the…
Monolayer MnO$_2$ is one of the few predicted two-dimensional (2D) ferromagnets that has been experimentally synthesized and is commercially available. The Mermin-Wagner theorem states that magnetic order in a 2D material cannot persist…
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…
Group Theory techniques can aid greatly the determination of magnetic structures. The integration of their calculations into new and existing refinement programs is an ongoing development that will simplify and make more rigorous the…
Ab initio Monte Carlo simulations have been performed to determine the equilibrium properties of liquid lithium and lithium clusters at different temperatures. First-principles density-functional methods were employed to calculate the…
Magnetic order in two-dimensional (2D) materials is intimately coupled to magnetic anisotropy (MA) since the Mermin-Wagner theorem implies that rotational symmetry cannot be spontaneously broken at finite temperatures in 2D. Large MA thus…
Solid state theory, density functional theory and its generalizations for correlated systems together with numerical simulations on supercomputers allow nowadays to model magnetic systems realistically and in detail and can be even used to…
An efficient method for computing thermodynamic equilibrium states at the micromagnetic length scale is introduced, using the Markov chain Monte Carlo method. Trial moves include not only rotations of vectors, but also a change in their…
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…
A hybrid ab initio theoretical approach for examining thermal properties in magnetic systems of unknown entropy is presented. Commonly used theoretical approaches interrogate thermal properties from Gibbs/Helmholtz free energies, which…
We carry out highly accurate \emph{ab initio} path integral Monte Carlo (PIMC) simulations to directly estimate the free energy of various warm dense matter systems including the uniform electron gas and hydrogen without any nodal…
In this work we conduct a numerical search of non-trivial mechanisms, leading to new tendencies towards long-range ferromagnetic ordering in two-dimensional materials. For this purpose we employ an original variant of pairwise infinitesimal…
We describe an integrated modelling approach to accelerate the search for novel, single-phase, multicomponent materials with high magnetocrystalline anisotropy (MCA). For a given system we predict the nature of atomic ordering, its…
The magnetic domain configuration of a system reveals a wealth of information about the fundamental magnetic properties of that system and can be a critical factor in the operation of magnetic devices. Not only are the details of the domain…
Ultracold atomic systems have been of great research interest in the past, with more recent attention being paid to systems of mixed species. In this work we carry out non-perturbative Path Integral Monte Carlo (PIMC) simulations of N…
We have performed realistic atomistic simulations at finite temperatures using Monte Carlo and atomistic spin dynamics simulations incorporating quantum (Bose-Einstein) statistics. The description is much improved at low temperatures…
Altermagnetism, as an unconventional antiferromagnetism, exhibits collinear-compensated magnetic order in real space and spin-splitting band structure in reciprocal space. In this work, we propose a general approach to generating…
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…
We present the Monte Carlo with Absorbing Markov Chains (MCAMC) method for extremely long kinetic Monte Carlo simulations. The MCAMC algorithm does not modify the system dynamics. It is extremely useful for models with discrete state spaces…