相关论文: Efficient Ab-initio Multiplet Calculations for Mag…

We address the interaction of graphene with 3d transition metal adatoms and the formation of localized magnetic moments by means of first-principles calculations. By comparing calculations within the generalized gradient approximation (GGA)…

Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…

The \textit{Spirit} framework is designed for atomic scale spin simulations of magnetic systems of arbitrary geometry and magnetic structure, providing a graphical user interface with powerful visualizations and an easy to use scripting…

Anisotropic magnetic exchange interactions lead to a surprisingly rich variety of the magnetic properties. Considering the spin orbit coupling (SOC) as perturbation, we extract the general expression of a bilinear spin Hamiltonian,…

We report magnetocrystalline anisotropy of pure and Fe/Si substituted SmCo5. The calculations were performed using the advanced density functional theory (DFT) including onsite electron-electron correlation and spin orbit coupling. Si…

We present a new approach based on the static density functional theory (DFT) to describe paramagentic MnO, which is a representative paramagnetic Mott insulator. We appended the spin noncollinearity and the canonical ensemble to the…

Density functional theory (DFT), including its extensions designed to treat strongly correlated localized electron systems such as DFT+$U$ and DFT+dynamical mean field theory, has proven exceedingly useful in studying the magnetic…

We report on the magnetic properties of HoCo dimers as a model system for the smallest intermetallic transition metal-lanthanide compound. The dimers are adsorbed on ultrathin MgO(100) films grown on Ag(100). New for $4f$ elements, we…

While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the…

Rare-earth (RE) atoms on top of 2D materials represent an interesting platform with the prospect of tailoring the magnetic anisotropy for practical applications. Here, we investigate the ground state and magnetic properties of selected…

Despite the successes of machine learning methods in physical sciences, prediction of the Hamiltonian, and thus electronic properties, is still unsatisfactory. Here, based on graph neural network architecture, we present an extendable…

The discovery of atomic monolayer magnetic materials has stimulated intense research activities in the two-dimensional (2D) van der Waals (vdW) materials community. The field is growing rapidly and there has been a large class of 2D vdW…

Symmetry arguments are used to develop a spin Hamiltonian for the description of the complex magnetic ordering in HoMnO$_3$. Using a novel application of the Landau Lifshitz Gilbert dynamic torque equations to this model of the frustrated…

Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…

Magnetocrystalline anisotropy in transition metal alloys (FePt, CoPt, FePd, MnAl, MnGa, and FeCo) was studied using first-principles calculations to elucidate its specific mechanism. The tight-binding linear muffin-tin orbital method in the…

We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…

Spin waves in magnetic materials are promising information carriers for future computing technologies due to their ultra-low energy dissipation and long coherence length. Antiferromagnets are strong candidate materials due, in part, to…

We study the effect of the off-diagonal elements of the Wannier Hamiltonian on the electronic structure of low-symmetry material Li$_2$MnO$_3$ ($C2/m$), using dynamical mean field theory calculations with continuous-time Quantum Monte Carlo…

Magnetic topological insulators and semi-metals have a variety of properties that make them attractive for applications including spintronics and quantum computation, but very few high-quality candidate materials are known. In this work, we…

The preferred spin orientation of a magnetic ion can be predicted on the basis of density functional theory (DFT) calculations including electron correlation and spin-orbit coupling (SOC). However, most chemists and physicists are unaware…