相关论文: Magnetic interactions in intercalated transition m…
The total energy of the transverse spin-spiral wave as a function of the wave vector for all 3$d$ transition metal atomic chains has been calculated within {\it ab initio} density functional theory with generalized gradient approximation.…
Dzyaloshinskii-Moriya interaction (DMI) is vital to form various chiral spin textures, novel behaviors of magnons and permits their potential applications in energy-efficient spintronic devices. Here, we realize a sizable bulk DMI in a…
We present an accurate \textit{ab-initio} tight-binding hamiltonian for the transition-metal dichalcogenides, MoS$_2$, MoSe$_2$, WS$_2$, WSe$_2$, with a minimal basis (the \textit{d} orbitals for the metal atoms and \textit{p} orbitals for…
In the search for stable topological semimetals with clean band profiles, we have screened all the 3$d$ metal-intercalated transition-metal dichalcogenides (3dI-TMDCs) by performing hybrid-functional-based ab initio calculations. Two…
Transition metal dichalcogenides XTe$_{2}$ (X=Mo,W) have been shown to be second-order topological insulators based on first-principles calculations, while topological hinge states have been shown to emerge based on the associated…
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…
Two-dimensional (2D) materials and Transition Metal Dichalcogenides (TMD) in particular are at the forefront of nanotechnology. To tailor properties for engineering applications, alloying strategies used for bulk metals in the last century…
In two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs), new electronic phenomena such as tunable band gaps and strongly bound excitons and trions emerge from strong many-body effects, beyond spin-orbit coupling- and…
Chemical bonding in 2D layered materials and van der Waals solids is central to understanding and harnessing their unique electronic, magnetic, optical, thermal and superconducting properties. Here we report the discovery of spontaneous,…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
Van der Waals heterostructures built by vertically stacked transition metal dichalcogenides (TMDs) exhibit a rich energy landscape including interlayer and intervalley excitons. Recent experiments demonstrated an ultrafast charge transfer…
Twisted van der Waals bilayers provide an ideal platform to study the electron correlation in solids. Of particular interest is the 30 degree twisted bilayer honeycomb lattice system, which possesses an incommensurate Moire pattern and…
The control of elastic and inelastic electron tunneling relies on materials with well defined interfaces. Van der Waals materials made of two-dimensional constituents form an ideal platform for such studies. Signatures of acoustic phonons…
Moir\'e transition metal dichalcogenide (TMD) materials provide an ideal playground for studying the combined interplay of strong interactions and band-topology over a range of electronic fillings. Here we investigate the panoply of…
Ionic liquids provide versatile pathways for controlling the structures and properties of quantum materials. Previous studies have reported electrostatic gating of nanometre-thick flakes leading to emergent superconductivity, insertion or…
The electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) have attracted much attention during the last decade. We show how a diagrammatic ab initio coupled cluster singles and doubles (CCSD) treatment paired…
Transition metal dichalcogenides (TMDC) stand out with their high chemical stability and the possibility to incorporate a wide range of magnetic species between the layers. The behavior of conduction electrons in such materials intercalated…
Intercalation is a robust method for tuning the physical properties of a vast number of van der Waals (vdW) materials. However, the prospects of using intercalation to modify magnetism in vdWs systems and the associated mechanisms have not…
Two-dimensional transition metal dichalcogenides (TMDs) usually exist in two or more structural phases with different physical properties, and can be repeatedly switched between these phases via different stimuli, making them potentially…
An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach,…