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Monolayer van der Waals (vdW) magnets provide an exciting opportunity for exploring two-dimensional (2D) magnetism for scientific and technological advances, but the intrinsic ferromagnetism has only been observed at low temperatures. Here,…
In the field of 2D materials, transition metal dichalcogenides (TMDs) are gaining attention for electronic applications. Our study delves into the H-phase monolayer VS$_2$ of the TMD family, analyzing its electronic structure and how strain…
Binary compound FeGe hosts multiple structures, from cubic and hexagonal to monoclinic. Compared to the well-known skyrmion lattice in the cubic phase and the antiferromagnetic charge-density wave in the hexagonal phase, the monoclinic FeGe…
Based on the first-principles calculations, we investigated the ferroelectric properties of two-dimensional (2D) Group-IV tellurides XTe (X=Si, Ge and Sn), with a focus on GeTe. 2D Group-IV tellurides energetically prefer an orthorhombic…
Layered materials with robust magnetic ordering have been attracting significant research interest. In recent experiments, a new layered material 1$T$-CrTe$_{2}$ has been synthesized and exhibits ferromagnetism above the room temperature.…
Two-dimensional (2D) transition metal dinitride (HfN2) has been studied for their optoelectronic, piezoelectric, and thermoelectric properties. Both monolayer and bilayer of HfN2 were studied using density functional theory (DFT) and…
Bismuth telluride-based materials is the only commercially viable room-temperature thermoelectric material, despite its limited tellurium and poor mechanical properties. The search for materials with a high figure of merit (zT > 1.00) near…
The electronic structure of the quasi-lowdimensional vanadium sulfide \bavs3 is investigated for the different phases above the magnetic ordering temperature. By means of density functional theory and its combination with dynamical-mean…
Two-dimensional (2D) magnetic van der Waals materials provide a powerful platform for studying fundamental physics of low-dimensional magnetism, engineering novel magnetic phases, and enabling ultrathin and highly tunable spintronic…
The atomic-scale determination of hydrogen positions in MoSH monolayers remains experimentally challenging, and existing studies are confined to Janus-type configurations. Here, we combine high-throughput structural screening with…
Transition-metal dichalcogenides open novel opportunities for the exploration of exciting new physics and devices. As a representative system, 2H-MoS$_2$ has been extensively investigated owing to its unique band structure with a large band…
Doped transition-metal dichalcogenides monolayers exhibit exciting magnetic properties for the benefit of two-dimensional spintronic devices. Using density functional theory (DFT) incorporating Hubbard-type of correction (DFT$+U$) to…
The discovery of local-moment magnetism in van der Waals (vdW) semiconductors down to the single-layer limit has led to a paradigm shift in the understanding of two-dimensional (2D) magnets and unleashed their potential for applications in…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
This work presents a first-principles study of the optoelectronic properties of vertically-stacked bilayer heterostructures composed of 2D transition-metal dichalcogenides (TMDs). The calculations are performed using the density-functional…
Structural and magnetic properties of the CoMn$_{0.88}$Cu$_{0.12}$Ge compound have been investigated using X-ray diffraction (XRD) and differential scanning calorimetry (DSC) accompanied with investigation of magnetic properties under…
The two-dimensional (2D) Heisenberg magnet with a weak easy-plane anisotropy is considered. A renormalization group (RG) analysis in this model is performed for both quantum and classical cases. A crossover from the Heisenberg to 2D XY…
Two-dimensional (2D) magnetic materials are of great current interest for their promising applications in spintronics. Here we propose the van der Waals (vdW) material VI3 to be a 2D Ising ferromagnet (FM), using density functional…
Two-dimensional (2D) ferromagnetic materials present promising candidates for spintronic devices, and the half-metallic materials with 100% spin polarization at Fermi energy level are highly desired for many spin-based devices. 2D Janus…
Two-dimensional (2D) Van der Waals ferromagnets carry the promise of ultimately miniature spintronics and information storage devices. Among the newly discovered 2D ferromagnets all inherit the magnetic ordering from their bulk ancestors.…