CAJ | 학술논문

利用基于密度泛函理论的第一性原理计算方法研究了ZnO的相变和热力学性质.我们发现ZnO由wurtzite结构到NaCl结构的相变压在10.9 GPa左右,和实验值以及其他的理论计算值符合的很好.我们还成功地研究了ZnO的热力学性质,其中包括ZnO的热容和德拜温度.
이용기우밀도범함이론적제일성원리계산방법연구료ZnO적상변화열역학성질.아문발현ZnO유wurtzite결구도NaCl결구적상변압재10.9 GPa좌우,화실험치이급기타적이론계산치부합적흔호.아문환성공지연구료ZnO적열역학성질,기중포괄ZnO적열용화덕배온도.
The phase transition and the thermodynamic properties of ZnO are investigated by ab initio plane-wave pseudopotential density functional theory method. It is found that the phase transition from the wurtzite (B4) structure to the NaCl (B1) structure occurs at 10. 9 GPa, which is well consistent with the experimental data and other theoretical results. Moreover, the thermodynamic properties (including specific heat capacity Cv and the Debye temperature Θ,) have also been obtained successfully.