相关论文: New potential super-incompressible phase of ReN$_{…
The structural, elastic and electronic properties of ReN are investigated by first-principles calculations based on density functional theory. Two competing structures, i.e., CsCl-like and NiAs-like structures, are found and the most stable…
High pressure synthesis of rhenium nitride pernitride ReN$_2$ with crystal structure unusual for transition metal dinitrides and high values of hardness and bulk modulus attracted significant attention to this system. We investigate the…
Rhenium diboride is a recently recognized ultra-incompressible superhard material. Here we report the electronic (e), phonon (p), e-p coupling and thermal properties of ReB$_2$ from first-principles density-functional theory (DFT)…
Recently for the first time a stable compound of He and Na (Na2He) is predicted at high pressure. We explore the pressure dependent elastic, mechanical and thermodynamic properties of this newly discovered Na2He by using ab initio…
Here we report the synthesis of metallic, ultraincompressible (bulk modulus $K_{0}$ = 428(10) GPa) and very hard (nanoindentation hardness 36.7(8) GPa) rhenium (V) nitride pernitride Re$_{2}$(N$_{2}$)N$_{2}$. While the empirical chemical…
We investigated the structural, elastic, electronic, vibrational, optical, thermodynamic and a number of thermophysical properties of W2N3 in this study using DFT based formalisms. The mechanical and dynamical stabilities have been…
We perform a systematic \textit{ab initio} density functional study of the superconductivity, electronic and phononic band structures, electron-phonon coupling and elastic constants of all four possible structures of niobium nitride…
Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure…
The elastic, thermodynamic, electronic, and optical properties of recently discovered and potentially technologically important transition metal boride NbRuB, have been investigated using the density functional formalism. Both generalized…
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…
Density functional theory (DFT) based first-principles investigations of structural, elastic, electronic band structure, and optical properties of superconducting ternary phosphides (BaM2P2; M = Ni, Rh) have been carried out in this study.…
Two-dimensional materials are of interest for their exotic properties, for example, superconductivity, and highly tunability. Focusing on phonon-mediating superconductivity, one would propose to promote critical temperature by substituting…
Superconductivity is observed with critical temperature $T_{c}$ = 2.0 K in self-flux-grown single crystals of $CaBi_{2}$. This material adopts the $ZrSi_{2}$ structure type with lattice parameters a = 4.696(1) $\AA$, b = 7.081(2) $\AA$ and…
The crystal structure, superconducting properties, and electronic structure of a novel superconducting 122-type antimonide, BaPt$_2$Sb$_2$, have been investigated by measurements of powder X-ray diffraction patterns, electrical resistivity,…
We study the electronic and lattice dynamical properties of compressed solid germane in the pressure range up to 200 GPa with density functional theory. A stable metallic structure, Aba2, with a base-centered orthorhombic symmetry was found…
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
Density functional theory based study of the pressure dependent physical properties of binary SnS compound has been carried out. The computed elastic constants reveal that SnS is mechanically stable and brittle under ambient conditions.…
We report the experimental and theoretical study on magnetic nature of Bi3Ni system. The structure is found to be orthorhombic (Pnma) with lattice parameters a = 8.879{\AA} b = 4.0998{\AA} and c = 4.099{\AA}. The title compound is…
We present a detailed density functional theory based calculations of the structural, elastic, lattice dynamical, thermophysical, and optoelectronic properties of ternary semiconductors CaZn$_2$X$_2$ (X = N, P, As) in this paper. The…
The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in a…