相关论文: Efficient determination of the true magnetic struc…
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…
A faithful description of chemical processes requires exploring extended regions of the molecular potential energy surface (PES), which remains challenging for strongly correlated systems. Transferable deep-learning variational Monte Carlo…
We develop a technique for predicting the Curie temperature of magnetic materials using density functional theory calculations suitable to include in high-throughput frameworks. We apply four different models, including physically relevant…
The inductive response of an object to an oscillating magnetic field reveals information about its electrical conductivity and magnetic permeability. Here we introduce a technique that uses measurements of the angular, frequency and spatial…
Given the scarcity of experimentally confirmed magnetic structures, the reliable prediction of magnetic ground states is crucial; however, it remains a long-sought challenge because of the complex magnetic potential energy landscape. Here,…
The prospect of efficient solid state refrigeration at room temperature is driving research into magnetic cooling engine design and magnetic phase transition-based refrigerants. In this Viewpoint an Ashby-style map of magnetic refrigerant…
The Monte Carlo with Absorbing Markov Chains (MCAMC) method is introduced. This method is a generalization of the rejection-free method known as the $n$-fold way. The MCAMC algorithm is applied to the study of the very low-temperature…
Temperature-dependent magnetic experiments like pump-probe measurements generated by a pulsed laser have become a crucial technique for switching the magnetization in the picosecond time scale. Apart from having practical implications on…
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
Detecting the zero-temperature thermal Order-by-Disorder transition in classical magnetic systems is notably difficult. We propose a method to probe this transition in an indirect way. The idea is to apply adequate magnetic fields to…
We study the composition dependent evolution of geometric and magnetic structures of MnO clusters within density functional theory. A systematic and extensive search through the potential energy surface is performed to identify the correct…
Fe$_2$P alloys have been identified as promising candidates for magnetic refrigeration at room-temperature and for custom magnetostatic applications. The intent of this study is to accurately characterize the magnetic ground state of the…
Magnetic materials have a plethora of applications ranging from informatics to energy harvesting and conversion. However, such functionalities are limited by the magnetic ordering temperature. In this work, we performed machine learning on…
Materials design based on density functional theory (DFT) calculations is an emergent field of great potential to accelerate the development and employment of novel materials. Magnetic materials play an essential role in green energy…
Recently, there has been an increased interest in the application of machine learning (ML) techniques to a variety of problems in condensed matter physics. In this regard, of particular significance is the characterization of simple and…
Using a combination of single-crystal neutron scattering and reverse Monte Carlo refinements, we study the magnetic structure of paramagnetic MnO at a temperature (160\,K) substantially below the Curie-Weiss temperature…
The calculation of free energies from first principles in materials is a formidable task which enables the prediction of phase stability with high accuracy; these calculations are complicated in magnetic materials by the interplay of…
The magnetic arrangement in the vicinity of the interface between a ferromagnet and an antiferromagnet is investigated, in particular its dependence on the exchange couplings and the temperature. Applying a Heisenberg model, both sc(001)…
A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation…
Due to the prevalence of magnetic fields in astrophysical environments, magnetohydrodynamic (MHD) simulation has become a basic tool for studying astrophysical fluid dynamics. To further advance the precision of MHD simulations, we have…