相关论文: Recently synthesized (Ti1-xMox)2AlC (0 < x < 0.20)…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…
Topological semimetal may have substantial applications in electronics, spintronics and quantum computation. Recently, ZrTe is predicted as a new type of topological semimetal due to coexistence of Weyl fermion and massless triply…
La$_{0.67}$Sr$_{0.33}$Mn$_{1-x}$Ti$_x$O$_{3}$ ($0 \le x \le 0.20$) polycrystalline materials are prepared by employing lower annealing temperature compared to the temperatures reported for the materials of the same composition. The…
The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…
In order to understand the unexpected superconducting behavior of MgB$_2$ compound we have made electronic structure calculations for MgB$_2$ and closely related systems. Our calculated Debye temperature from the elastic properties indicate…
We investigate electromechanical properties of two-dimensional MoS$_2$ monolayers in the 1H, 1T, and 1T$^\prime$ structures as a function of charge doping by using density functional theory. We find isotropic elastic moduli in the 1H and 1T…
Some anisotropy in both mechanical and thermodynamical properties of bismuth is expected. A combination of density functional theory total energy calculations and density functional perturbation theory in the local density approximation is…
First principles calculations were performed to study the structural, elastic, and bonding properties of hcp ZrxTi1-x binary alloy. The special quasi- random structure (SQS) method is employed to mimic the random hcp ZrxTi1-x alloy. It is…
Molybdenum disilicide (MoSi$_2$) is a very promising material for high temperature structural applications due to its high melting point (2030 {\deg}C), low density, high thermal conductivity and good oxidation resistance. However, MoSi$_2$…
Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-y}Cr_{x}Ti_{y}N$ $(0\leq x,y\leq1)$ was studied using first…
Ab initio detailed calculations of the elastic properties of AgCl_{x}Br_{1-x} alloys recently appeared using density-functional perturbation theory and employing the virtual crystal approximation or by means of the full potential linearized…
The resistive response of Ba(Fe$_{1-x}$Co$_{x}$)$_{2}$As$_{2}$ to AC mechanical deformation is considered in the multi-domain state. This resistance change depends both upon the anelastic relaxation of domain walls and upon the relation…
We present mechanical measurements performed at low temperatures on cantilever-based microelectro-mechanicalstructures(MEMS) coated with a metallic layer. Two very different coatings are presented in order to illustrate the capabilities of…
Tetragonal Mo5PB2 compound, a recently discovered superconductor, belongs to technologically important class of materials. It is quite surprising to note that a large number of physical properties of Mo5PB2, including elastic properties and…
MV$_2$Ga$_4$ (M = Sc, Zr, Hf) compounds belong to an emerging class of materials showing a unique combination of unusual superconducting behavior with extended linear chains in the crystal structure. In order to gain insights {into} its…
To understand the effect of isoelectronic substitution on thermoelectric properties of TiCoSb based half - Heusler (HH) alloys, we have systematically studied the transport properties with substitution of Zr at Ti and Bi at Sb sites. The…
SnTaS2 is a recently discovered layered semimetal exhibiting type-II low transition temperature superconductivity. Except some superconductivity related parameters, most of the physical properties, namely, elastic, mechanical, bonding,…
Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory.…
Density Functional Theory calculations have been performed to obtain lattice parameters, elastic constants, and electronic properties of ideal pyrochlores with the composition A$_2$B$_2$O$_7$ (where A=La,Y and B=Ti,Sn,Hf, Zr). Some thermal…
CdIn2S4 thiospinel was studied by means of the first principles calculations in both generalized gradient and local density approximations (GGA and LDA). The structural, electronic, optical and elastic properties were calculated in the…