利用平面波赝势密度泛函方法和准谐德拜模型研究了SrS从NaCl结构到CsCl结构的相变以及弹性性质.在零温下,我们计算的相变压强为17.9GPa,这与实验值和其他作者的计算值符合很好.研究还表明:相变压强随温度增加而非线性地增加,然而力学不稳性的压强随温度增加而线性地增加,
The transition phase of SrS from NaCI structure (B1) to CsCI structure (B2) is investigated by ab initio plane-wave pseudopotential density functional theory method, and the elastic properties of the B1 and B2 structures are obtained through the quasi-harmonic Debye model. At zero-temperature, the calculated transition pressure 17.9 GPa, which agrees well with the experiment and those calculated by others. The transition pressure varies non-linearly with temperature, and the pressure of the mechanical instability increases linearly with temperature increasing.