相关论文: Electronic and magnetic properties of single-layer…
The effects of strain and hydrogenation on the electronic and magnetic properties of monolayers of Ta based dichalcogenides (TaX2; X = S, Se, Te) are investigated using density-functional theo-ry. We predict a complex scenario of…
Here we systematically investigate the impact of the spin direction on the electronic and optical properties of transition metal phosphorus trichalcogenides (MPX$_3$, M=Mn, Ni, Fe; X=S, Se) exhibiting various antiferromagnetic arrangement…
Two-dimensional antiferromagnetism has long attracted significant interest in many areas of condensed matter physics, but only recently has experimental exploration become feasible due to the isolation of van der Waals antiferromagnetic…
Transition metal phosphorous trichalcogenides, $M{\rm P}X_3$ ($M$ and $X$ being transition metal and chalcogen elements respectively), have been the focus of substantial interest recently because of their possible magnetism in the…
The transition-metal dichalcogenide (TMDC) in the family of $\mathrm{MX}_2$ ($\mathrm{M}=\mathrm{Mo},\mathrm{W}$; $\mathrm{X}=\mathrm{S},\mathrm{Se}$) and the graphene monolayer are atomically thin semiconductors and semimetal,…
Two-dimensional transition metal dichalcogenides represent an emerging class of materials exhibiting various intriguing properties, and integration of such materials for potential device applications will necessarily encounter creation of…
Exfoliated magnetic 2D materials enable versatile tuning of magnetization, e.g., by gating or providing proximity-induced exchange interaction. However, their electronic band structure after exfoliation has not been probed, most likely due…
Novel materials with nontrivial electronic and photonic band topology are crucial for realizing novel devices with low power consumption and heat dissipation, and quantum computing free of decoherence. Here using first-principles approach,…
Two-dimensional (2D) half-metallic materials are of great interest for their promising applications in spintronics. Although numerous of 2D half-metals have been proposed theoretically, rarely of them can be synthesized experimentally.…
Van der Waals materials enable the construction of atomically sharp interfaces between compounds with distinct crystal and electronic properties. This is dramatically exploited in moir\'e systems, where a lattice mismatch or twist between…
Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning…
The isolation of graphene and transition metal dichalcongenides has opened a veritable world to a great number of layered materials which can be exfoliated, manipulated, and stacked or combined at will. With continued explorations expanding…
Very recently, field-effect transistors based on few-layer phosphorene crystals with thickness down to a few nanometres have been successfully fabricated, triggering interest in this new functional two-dimensional material. In this work, we…
Controlling the magnetic state of two-dimensional (2D) materials is crucial for spintronic applications. By employing data-mining and autonomous density functional theory calculations, we demonstrate the switching of magnetic properties of…
Magnetic 2D materials enable novel tuning options of magnetism. As an example, the van der Waals material FePS3, a zigzag-type intralayer antiferromagnet, exhibits very strong magnetoelastic coupling due to the different bond lengths along…
Van der Waals (vdW) ferromagnetic materials are rapidly establishing themselves as effective building blocks for next generation spintronic devices. When layered with non-magnetic vdW materials, such as graphene and/or topological…
We investigate the electronic band structure of graphene on a series of two-dimensional magnetic transition-metal phosphorus trichalcogenide monolayers, MPX$_3$ with M={Mn,Fe,Ni,Co} and X={S,Se}, with first-principles calculations. A…
Magnetism in doped transition metal dichalcogenide monolayers and van der Waals interfaced materials have motivated the search for sustainable magnetic states at the nanoscale with the prospect of building devices for spintronics…
The interface between magnetic material and superconductors has long been predicted to host unconventional superconductivity, such as spin-triplet pairing and topological nontrivial pairing state, particularly when spin-orbital coupling…
Based on first-principles calculations, the evolution of the electronic and magnetic properties of transition metal dihalides MX$_2$ (M= V, Mn, Fe, Co, Ni; X = Cl, Br, I) is analyzed from the bulk to the monolayer limit. A variety of…