高压下BeSe和BeTe相变和热力学性质的第一性原理计算(英文)

Phase transition and thermodynamic properties of BeSe and BeTe under pressure from first-principles calculation

用从头算平面赝势密度泛函理论计算了BeSe和BeTe从闪锌矿结构(B_3)到NiAs(B8)结构的相变压强,所得的结果与其他理论值和实验值相吻合;通过准谐德拜模型研究了两种结构下的德拜温度和热容随压强以及温度的变化关系.

The ab initio plane-wave pseudopotential density function theory method is employed to calcu- late the phase transitions of BeSe and BeTe from zinc-blende（B3） to NiAs（B8） structures. The obtained results are consistent with the experimental and other calculated values. Through the quasi-harmonic Debye model, the relationships of the Debye temperature and the specific heat Cv on the applied pressure P and tempereture T in two structures are investigated successfully.