摘要
基于密度泛函理论的第一性原理的赝势方法,采用局域密度近似和广义梯度近似,研究了闪锌矿结构的PtN晶体的电子结构和力学稳定性.结果表明具有闪锌矿结构的PtN是一种力学不稳定的金属氮化物,岩盐矿结构PtN的聚合能略大于闪锌矿结构PtN的聚合能,在适当压力条件下可以发生从闪锌矿到岩盐矿的相变.
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.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第4期1979-1982,共4页
Acta Physica Sinica
基金
国家自然科学基金(批准号:60327002
60578046)资助的课题.
关键词
PTN
电子结构
力学稳定性
第一原理计算
PtN, electronic structure, mechanical stability, first principle calculation
