BeS弹性常数和ZB结构相变的第一原理计算

First-principle study of elastic properties and structural phase transition of BeS

在密度泛函理论的局域密度近似下,利用CASTEP程序研究了BeS从闪锌矿结构到NiAs结构的相变.通过焓相等得到相变压强为53.3 GPa,与通过高压下弹性常数值判断的结果相符.

Using the CASTEP computer code, total energy calculation in the local density approximation of density functional theory has been used to investigate the phase transition of BeS from the zincblende structure （ZB） to the NiAs structure. From equal enthalpies, we find the transition pressure is 53.3 GPa, which is consistent with the result from high pressure elastic constants.