相关论文: Tuning the magnetic anisotropy and topological pha…
Electronic correlations could have significant impact on the material properties. They are typically pronounced for localized orbitals and enhanced in low-dimensional systems, so two-dimensional (2D) transition metal compounds could be a…
The electronic correlation may have essential influence on electronic structures in some materials with special structure and localized orbital distribution. In this work, taking Janus monolayer FeClF as a concrete example, the correlation…
Spin-orbit coupling (SOC) combined with electronic correlation can induce topological phase transition, producing novel electronic states. Here, we investigate the impact of SOC combined with correlation effects on physical properties of…
Two-dimensional (2D) ferromagnets have been a fascinating subject of research, and magnetic anisotropy (MA) is indispensable for stabilizing the 2D magnetic order. Here, we investigate magnetic anisotropy energy (MAE), magnetic and…
Few layers Fe$_3$GeTe$_2$ is currently the only atomically thin ferromagnetic metal, and thus has drawn huge attention in the field of two-dimensional (2D) magnetism. In this paper, we perform a systematic first principle study on the…
Motivated by growing interest in atomically-thin van der Waals magnetic materials, we present an {\it ab initio} theoretical study of the dependence of their magnetic properties on the electron/hole density $\rho$ induced via the electrical…
Self-intercalated chromium tellurides Cr1+xTe2 have garnered growing attention due to their high-temperature ferromagnetism, tunable spin structures and air stability, all of which are vital for versatile applications in next-generation…
The appearance of intrinsic ferromagnetism in 2D materials opens the possibility of investigating the interplay between magnetism and topology. The magnetic anisotropy energy (MAE) describing the easy axis for magnetization in a particular…
When monolayers of two-dimensional (2D) materials are stacked into van der Waals structures, interlayer electronic coupling can introduce entirely new properties, as exemplified by recent discoveries of moir\'e bands that host highly…
We present a first-principles study of the large magneto-crystalline anisotropy in the intercalated di-chalcogenide material \ce{Fe_{0.25}TaS_2}, investigated with the DFT+U approach. We verify a uniaxial magnetocrystalline anisotropy…
In the ongoing research on two-dimensional (2D) ferromagnetic materials with strong intrinsic Dzyaloshinskii--Moriya interaction (DMI), most efforts have focused on doping, Janus engineering, or heterostructure formation to break inversion…
We have succeeded for the first time in synthesizing single crystals of nanolaminated borides (Fe$_{1-x}$Mn$_{x}$)$_2$AlB$_2$ in the entire Fe-Mn composition range using the Al self-flux method, and have established $T$-$x$, $H$-$T$ and…
Given the growing significance of 2D materials in various optoelectronic applications, it is imperative to have simulation tools that can accurately and efficiently describe electron correlation effects in these systems. Here, we show that…
By performing systematic $ab$ $initio$ density functional calculations, here we study two relativity-induced properties of atomically thin ferromagnetic (FM) Cr$_2$Ge$_2$Te$_6$ films [monolayer (ML), bilayer (BL) and trilayer (TL) as well…
We present results of the magneto-crystalline anisotropy energy (MAE) calculations for chemically ordered $L1_0$ CoPt and FePt alloys taking into account the effects of strong electronic correlations and spin-orbit coupling. The local spin…
Controlling magnetic anisotropy energy (MAE) in two-dimensional (2D) ferromagnetic materials is crucial for designing novel spintronic devices. Using first-principles calculations, we systematically investigate the magnetic properties of…
The influence of the mechanical strain and chemical substitution on the magnetic anisotropy energy (MAE) of Cr$_2$O$_3$ is studied using first-principles calculations. Dzyaloshinskii-Moriya interaction contributes substantially to MAE by…
We report first-principles investigations of magnetocrystalline anisotropy energy (MCAE) oscillations as a function of capping layer thickness in Heusler alloy Co\textsubscript{2}FeAl/Ta heterostructures. Substantial oscillation is observed…
In the quest for two-dimensional conducting materials with high ferromagnetic ordering temperature the new family of the layered Fe$_{n}$GeTe$_{2}$ compounds, especially the near-room-temperature ferromagnet Fe$_{4}$GeTe$_{2}$, receives a…
The electronic structure, magnetic properties and phase formation of hexagonal ferromagnetic Fe$_{3}$Sn-based alloys have been studied from first principles and by experiment. The pristine Fe$_{3}$Sn compound is known to fulfill all the…