相关论文: Mechanical behavior, bonding nature, and defect pr…
In the present work, we study the magnetic properties of the NbS2 monolayer by first-principles calculations. The transition metal dichalcogenides (TMDC) are a family of laminar materials presenting exciting properties such as charge…
Mechanical properties of transition metal dichalcogenides (TMDCs) are relevant to their prospective applications in flexible electronics. So far, the focus has been on the semiconducting TMDCs, mostly MoX2 and WX2 (X=S, Se) due to their…
Two-dimensional (2D) molybdenum disulfide (MoS2) holds great promise in electronic and optoelectronic applications owing to its unique structure and intriguing properties. The intrinsic defects such as sulfur vacancies (SVs) of MoS2…
MoTe$_2$ is an exfoliable transition metal dichalcogenide (TMD) which crystallizes in three symmetries, the semiconducting trigonal-prismatic $2H-$phase, the semimetallic $1T^{\prime}$ monoclinic phase, and the semimetallic orthorhombic…
Two-dimensional materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for next-generation electronic and optoelectronic applications. Despite…
Based on density functional theory, we have systematically studied the structural stability, mechanical properties and chemical bonding of the transition metal borides M3B4 (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) for the first time. All…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly…
In this paper, we have presented the density functional theory (DFT) based calculations performed within the first-principles pseudopotential method to investigate the physical properties of the newly discovered superconductor LaRu2As2 for…
Properties of two-dimensional transition metal dichalcogenides are highly sensitive to the presence of defects in the crystal structure. A detailed understanding of defect structure may lead to control of material properties through defect…
Of the dense Kondo materials in the class CeTSb2 (where T = Au, Ag, Ni, Cu, or Pd), CeAgSb2 is special due to its complex magnetic ground state, which exhibits both ferro- and anti-ferromagnetic character below an ordering temperature TO ~…
CALF-20 was recently identified as a novel benchmark sorbent for CO$_2$ capture at the industrial scale, however comprehensive atomistic insight into its mechanical/thermal properties under working conditions is still lacking. In this…
2H MoS2 has been intensively studied because of layer-dependent electronic structures and novel physical properties. Though the metastable 1T MoS2 with the [MoS6] octahedron was observed from the microscopic area, the true crystal structure…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) can withstand a large deformation without fracture or inelastic relaxation, making them attractive for application in novel strain-engineered and flexible…
MoTe2 is a Weyl semimetal, which exhibits unique non-saturating magnetoresistance and strongly reinforced superconductivity under pressure. Here, we demonstrate that a novel mesoscopic superconductivity at ambient pressure arises on the…
The properties of the MoSr2YCu2O8 materials are found to systematically change with the oxygen concentration determined by the sintering and annealing conditions. The as-prepared (asp) sample is anti-ferromagnetically (AFM) ordered at 16 K.…
The mechanical and magnetic properties of the newly discovered MAB-phase class of materials based upon AlFe2B2 were investigated. The samples were synthesised from stoichiometric amounts of all constituent elements. X-ray diffraction shows…
Based on the ab initio calculations, we show that MoTe2, in its low-temperature orthorhombic structure characterized by an X-ray diffraction study at 100 K, realizes 4 type-II Weyl points between the N-th and N+1-th bands, where N is the…
Monolayer molybdenum disulfide (MoS2) has a honeycomb crystal structure. We consider the triangular sublattice of molybdenum atoms and introduce a simple tight-binding Hamiltonian for studying the phase transition and topological…
The electronic band structures along with Fermi surface, anisotropy, Vickers hardness, analysis of Mulliken populations, optical and thermodynamic properties were studied for the first time. The optimized unit cell parameters are compared…