相关论文: Strain-tunable magnetic order and electronic struc…
We present a systematic computational study of the effect of uniaxial strain on the magnetic properties of GdRu$_2$Si$_2$, a centrosymmetric material known to host a field-induced skyrmion lattice (SkL). Using first-principles density…
Structure-property relationships have always been guiding principles in discovering new materials. Here we explore the relationships to discover novel two-dimensional (2D) materials with the goal of identifying 2D magnetic semiconductors…
On experimental side, BaFe$_2$As$_2$ without doping has been made superconducting by applying appropriate pressure (2-6 GPa). Here, we use a full-potential linearized augmented plane wave method within the density-functional theory to…
We have carried out density-functional theory (DFT) calculations to study the magnetic stability of both ferromagnetic (FM) and anti-ferromagnetic (AFM) states in monolayer 1T-CrTe2. Our results show that the AFM order is lower in energy…
Antiferromagnetic (AFM) semiconductor MnS$_2$ possesses both high-spin and low-spin magnetic phases that can be reversibly switched by applying pressure. With increasing pressure, the high-spin state undergoes pressure-induced metalization…
We apply the density-functional theory to study various phases (including non-magnetic (NM), anti-ferromagnetic (AFM), and ferromagnetic (FM)) in monolayer magnetic chromium triiodide (CrI$_3$), a recently fabricated 2D magnetic material.…
We use the state-of-the-arts density-functional-theory method to study various magnetic orders and their effects on the electronic structures of the FeSe. Our calculated results show that, for the spins of the single Fe layer, the striped…
Two-dimensional (2D) chromium tellurides have attracted considerable research interest for their high Curie temperatures. Their magnetic properties have been found diverse in various experiments, the understanding of which however remains…
Interlayer coupling is of vital importance for manipulating physical properties, e.g. electronic bandgap, in two-dimensional materials. However, tuning magnetic proper-ties in these materials is yet to be addressed. Here, we found a striped…
LuFe$_4$Ge$_2$ crystallizes in the ZrFe$_4$Si$_2$-type structure, hosting chains of Fe-tetrahedra giving rise to geometric frustration and low-dimensionality. The compound orders antiferromagnetically at around 36 K accompanied by a…
The recent discovery of ferromagnetic single-layer CrI3 creates ample opportunities for studying fundamental properties of atomically-thin magnets. By using first-principles calculations and model analysis, we show that a lateral strain…
An experimental determination of electronic phase diagrams of high-transition temperature (high-$T_c$) superconductors forms the basis for a microscopic understanding of unconventional superconductivity. For most high-$T_c$ superconductors,…
Two-dimensional (2D) half-metallic materials that have sparked intense interest in advanced spintronic applications are essential to the developing next-generation nanospintronic devices. Here we have adopted a first-principles calculation…
We analyze the effects of chemical pressure induced by alkali metal substitution and uniaxial strain on magnetism in the A2Cr3As3 (A = Na, K, Rb, Cs) family of ternary arsenides with quasi-one dimensional structure. Within the framework of…
Searching for novel antiferromagnetic materials with large magnetotransport response is highly demanded for constructing future spintronic devices with high stability, fast switching speed, and high density. Here we report a colossal…
Exploring the physics of low-dimensional spin systems and their pressure-driven electronic and magnetic transitions are thriving research field in modern condensed matter physics. In this context, recently antiferromagnetic Cr-based…
First-principles calculations, within the framework of density functional theory, have been performed on the well-studied 2H and the less explored 1T$^{\prime}$ phase of single-layer MoS$_{2}$. We have addressed the strain-induced…
Epitaxial strain provides a powerful, non-chemical route to tune the properties of functional materials by manipulating the coupling between spin, charge, and lattice degrees of freedom. Using density functional theory (DFT) calculations…
Magnon-exciton coupling provides an unprecedented opportunity for the optical tunability of spin information and, viceversa, for the magnetic control of the optical response. Few-layered magnets are an ideal platform for the experimental…
The $1/4$-filled organic compound, $\delta$-(EDT-TTF-CONMe$_{2}$)$_{2}$AsF$_6$ is a frustrated two-dimensional triangular magnetic system as shown by high-frequency (111.2 and 222.4 GHz) electron spin resonance (ESR) and structural data in…