PtN in zinc-blende structure: An unstable metallic transition-metal nitride compound
闪锌矿结构的PtN: 一种不稳定的过渡金属氮化物

Using the first principle calculations based on density function theory with the generalized gradient approximation and local density approximation,we studied electronic structure and mechanical stability of the recently synthesized nitride compound PtN with cubic structure. The results show that the PtN with zinc-blende structure is unstable. We further find that the rock-salt structure has a bigger cohesive energy than the zinc-blende structure, it is possible that a phase transition from zinc-blende to rock-salt occurs under certain pressure.