First-principles calculations for the structure and mechanical properties of PtN2
PtN2的结构和力学性质的第一性原理计算

We employ abinitio plane-wave pseudopotential density functional theory to calculate the coordinates, equilibrium lattice parameters,bulk modulus,shear modulus and elastic constant of PtN2,and those calculated results agree well with the other experimental data and the published theoretical data. The curve of volume dependence of energy indicates the energy of ST_AAstructure is lower than that of pyrite structure. According to our result and the experimental criterion raised by Pugh, we come to the conclusi...