Li_3N材料的新高压相预测

Prediction of Novel High-pressure Phase in Li_3N

该文采用基于密度泛函理论的赝势平面波方法,为了探索Li3N材料的相变路径,系统地研究了Li3N材料常压相结构(α-Li3N)的动力学稳定性.同时,根据Landau理论,提出了一个新的动力学稳定的高压相结构,其空间群为P-3m1.

The kinetic stability of lithium nitride at atmospheric phase structure are systematically studied to probe its phase transformation path by using the pseudopotential plane -wave method within the density functional theory. Meanwhile, according to Landau theory, we present a new high -pressure phase which is dynamically stable, and space group is P- 3ml.