相关论文: Mechanical behavior, bonding nature, and defect pr…
Intercalation and stacking order modulation are two active ways in manipulating the interlayer interaction of transition metal dichalcogenides (TMDCs), which lead to a variety of emergent phases and allow for engineering material…
We predict a new family of two-dimensional (2D) rare earth monochalcogenide materials MX (M = Sc, Y; X = S, Se, Te). Based on first-principles calculations, we confirm their stability and systematically investigate their mechanical…
In this study, high pressure synchrotron powder X-ray diffraction is used to investigate the compression of two high pressure polymorphs of \ce{CrSb2}. The first is the \ce{CuAl2}-type polymorph with an eight-fold coordinated Cr, which can…
We have used density functional theory to study the recently predicted MAX phase borides Hf2AB (A = Pb, Bi) in where the mechanical, electronic, thermal, and optical properties have been investigated for the first time. A good agreement of…
In this study, we systematically investigated the mechanical responses of monolayer molybdenum ditelluride (MoTe2) using molecular dynamics (MD) simulations. The tensile behavior of trigonal prismatic phase (2H phase) MoTe2 under uniaxial…
MoTe2 is the least explored material in the Molybdenum-chalcogen family, which crystallizes in thermodynamically stable semiconducting 2H phase at \textless 500 C and 1T' metallic phase at higher temperatures. Molecular beam epitaxy (MBE)…
We have investigated nanoscale wear on multilayered MoS2, the flagship transition metal dichalcogenide, by elastically driving sharp diamond tips under normal loads sufficient to induce in-plane fracture. The accompanying friction and the…
The pressure-induced reemergence of the second high-Tc superconducting phase (SC-II) in the alkali-metal intercalated AxFe2-ySe2 (A = K, Rb, Cs, Tl) remains an enigma and proper characterizations on the superconducting- and normal-state…
Biaxially textured LuNi2BC thin films with Tc up to 15.8 K and a residual resistivity ratio up to 15 have been prepared. The films were deposited on MgO(110) substrates using pulsed laser deposition from a stoichiometric target. Via the…
2D materials with nontrivial energy bands are highly desirable for exploring various topological phases of matter, as low dimensionality opens unprecedented opportunities for manipulating the quantum states. Here, it is reported that…
Recently, Pei et al. (arXiv2105.13250) reported that ambient pressure ${\beta}$-MoB$_2$ exhibits a phase transition to ${\alpha}$-MoB$_2$ (space group: $P6/mmm$) at pressure P~70 GPa and this high-pressure phase is a high-temperature…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
This study uses the Density Functional Theory to explore the pressure dependent properties of hexagonal BeB2C. The metallic nature of BeB2C was substantiated at ambient pressure, with pressure induced alterations in electronic band…
Using density functional theory, we explore the possibility of two monolayer monochalcogenides, namely, MoS and WS (buckled and puckered). Our results on cohesive energy and phonon dispersion predict that the buckled structures of both MoS…
We investigate the behavior of colloidal suspensions with different volume fractions confined between parallel walls under a range of steady shears. We model the particles using molecular dynamics (MD) with full hydrodynamic interactions…
MAX phases have great potential under demands of both high-temperature and high-stress performance, with their mixed atomic bonding producing the temperature and oxidation resistance of ceramics with the mechanical resilience of metals.…
The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…
The application of pressure has been demonstrated to induce intriguing phase transitions in topological nodal-line semimetals. In this work we analyze how uniaxial pressure affects the topological character of BaSn2 , a Dirac nodal-line…
When doped into a certain range of charge carrier concentrations, MoS2 departs from its pristine semiconducting character to become a strongly correlated material characterized by exotic phenomena such as charge density waves or…
Among the family of TMDs, ReS2 takes a special position, which crystalizes in a unique distorted low-symmetry structure at ambient conditions. The interlayer interaction in ReS2 is rather weak, thus its bulk properties are similar to that…