相关论文: Efficient determination of the true magnetic struc…

Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…

Magnetic refrigeration based on the magnetocaloric effect (MCE) of materials is a potential technique that has prominet advantages over the currently used gas compression-expansion technique in the sense of its high efficiency and…

Maximization saturation magnetic induction (Bs) of soft magnetic alloys is essential for the high power-density electromagnetic devices. However, identifying the alloy compositions with high Bs often replies on the lab-intensive melt…

Magneto-hydrodynamics is one of the foremost models in plasma physics with applications in inertial confinement fusion, astrophysics and elsewhere. Advanced numerical methods are needed to get an insight into the complex physical phenomena.…

Sophisticated spin instruments require high-precision spin control. In this study, we accurately study the intrinsic magnetic properties of the strongly disordered system NdFe0.5Cr0.5O3 through molecular field models combined with ASD…

Molecular magnets have received significant attention because of their potential applications in quantum information and quantum computing. A delicate balance of electron correlation, spin-orbit coupling (SOC), ligand field splitting, and…

Magnetic fields are an energetically important component of star-formation galaxies, but it is often difficult to measure their properties from observations. One of the complexities stems from the fact that the magnetic fields, especially…

We use density functional theory to study the structural, magnetic and electronic structure of the organo-metallic quantum magnet $\mathrm{NiCl_2-4SC(NH_2)_2}$ (DTN). Recent work has demonstrated the quasi-1D nature of the molecular crystal…

We review recently developed two-step approach for description of electronic and magnetic properties of a new class of materials, the diluted magnetic semiconductors. In the first step we construct, on the basis of the state-of-the-art…

A systematic structural study of the Fe2Mo3O8 system as a function of pressure, temperature, and magnetic field reveals that the P63mc space group of this material remains stable for a broad range of these parameters. No changes are seen in…

We propose a non-collinear spin-constrained method that generates training data for deep-learning-based magnetic model, which provides a powerful tool for studying complex magnetic phenomena that requires large-scale simulations at the…

While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be…

Images of surface topography of ultrathin magnetic films have been used for Monte Carlo simulations in the framework of the ferromagnetic Ising model to study the hysteresis and thermal properties of nanomaterials. For high performance…

Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…

The canonical one-band Hubbard model is studied using a computational method that mixes the Monte Carlo procedure with the mean field approximation. This technique allows us to incorporate thermal fluctuations and the development of…

The connection of strength of magnetic interactions and type ordering the magnetic moments with crystal chemical characteristics in low-dimensional magnets is investigated. The new method to calculate the sign and relative strength of…

Quantum mechanics based ab-initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time-evolution of materials. Nevertheless, the expensive and repetitive energy and force computations required in…

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…

In this work we develop a class of high-order finite difference weighted essentially non-oscillatory (FD-WENO) schemes for solving the ideal magnetohydrodynamic (MHD) equations in 2D and 3D. The philosophy of this work is to use efficient…

We discuss the use of the magnetic force theorem (MFT) using different reference states upon which the perturbative approach is based. Using a disordered local moment (DLM) state one finds goo d Curie (or Ne\'el) temperatures, and good…