CAJ | 학술논문

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17.9 GPa,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.
이용평면파안세밀도범함방법화준해덕배모형연구료SrS종NaCl결구도CsCl결구적상변이급탄성성질.재령온하,아문계산적상변압강위17.9 GPa,저여실험치화기타작자적계산치부합흔호.연구환표명:상변압강수온도증가이비선성지증가,연이역학불은성적압강수온도증가이선성지증가.
The transition phase of SrS from NaC1 structure (B1) to CsCl 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.