CAJ | 학술논문

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(B3)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.
용종두산평면안세밀도범함이론계산료BeSe 화BeTe종섬자광결구(B3)도NiAs(B8)결구적상변압강, 소득적결과여기타이론치화실험치상문합;통과준해덕배모형연구료량충결구하적덕배온도화열용수압강이급온도적변화관계.
The ab initio plane wave pseudopotential density function theory method is employed to calculate 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 temperatureΘand the specific heat Cv on the applied pressure P and tempereture T in two structures are investigated successfully.