Related papers: Predicting magnetism with first-principles AI
The Monte Carlo analysis for the magnetic response of a single-walled nanotube using the Metropolis and Wang Landau algorithms is reported in the present paper. The nanotube architecture used in the present study utilizes the spin half…
We present a rotationally invariant Hirsch-Fye quantum Monte Carlo algorithm in which the spin rotational invariance of Hund's exchange is approximated by averaging over all possible directions of the spin quantization axis. We employ this…
We analyze magnetic phases of monolayers of transition metal dichalcogenides that are two-valley materials with electron-electron interactions. The exchange inter-valley scattering makes two-valley systems less stable to the spin…
In this work, a study of the magnetic behavior of the spinel ZnFe2O4 is presented by using the Monte Carlo simulations (MCS). The iron atoms provide the magnetism in this material. In fact, the magnetic spin of moment of the Fe3+ ions is…
We report a detailed investigation of the magnetic order in 192 stable magnetic two-dimensional materials from the Computational 2D Materials Database having one magnetic atom in the unit cell. The calculations are based on a systematic…
The assisted Schwinger effect, which is predicted to display non-perturbative quantum tunnelling, is expected to be produced in precision lab experiments with electron beams and intense lasers. Indeed, many novel effects predicted by a…
The two-dimensional (2D) multiferroic materials have widespread of application prospects in facilitating the integration and miniaturization of nanodevices. However, it is rarely coupling between the magnetic, ferroelectric, and ferrovalley…
Magnetism in doped transition metal dichalcogenide monolayers and van der Waals interfaced materials have motivated the search for sustainable magnetic states at the nanoscale with the prospect of building devices for spintronics…
Moir\'e systems have emerged as an exciting tunable platform for engineering and probing quantum matter. A large number of exotic states have been observed, stimulating intense efforts in experiment, theory, and simulation. Utilizing a…
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many scientifically and technologically relevant research…
We compute the magnetic susceptibilities of interacting electrons in the presence of disorder on a two-dimensional square lattice by means of quantum Monte Carlo simulations. Clear evidence is found that at sufficiently low temperatures…
Recently experimental techniques, such as magnetic force microscopy (MFM), have enabled the magnetic state of individual sub-micron particles to be resolved. Motivated by these experimental developments, we use Monte Carlo simulations of…
We study the phase diagram of the Kondo-lattice model with nearest-neighbor hopping in the square lattice by means of the variational Monte Carlo technique. Specifically, we analyze a wide class of variational wave functions that allow…
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…
Machine learning promises to deliver powerful new approaches to neutron scattering from magnetic materials. Large scale simulations provide the means to realise this with approaches including spin-wave, Landau Lifshitz, and Monte Carlo…
The structural, electronic and magnetic properties of Fe7S8 material have been studied within the framework of the ab-initio calculations, the mean field approximation (MFA) and Monte Carlo simulation (MCS). Our study shows that two forms…
We use a variational Monte Carlo algorithm to solve the electronic structure of two-dimensional semiconductor quantum dots in external magnetic field. We present accurate many-body wave functions for the system in various magnetic field…
We present a numerical study of the magnetic structure of nanostructured iron fluoride, using the Monte-Carlo-Metropolis simulated annealing technique and a classical Heisenberg Hamiltonian with a superexchange angle dependence. The…
A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materials. Its application to a model system borophene reveals an…
The unusual thermodynamic properties of the Ising antiferromagnet supplemented with a ferromagnetic, mean-field term are outlined. This simple model is inspired by more realistic models of spin-crossover materials. The phase diagram is…