CAJ | 학술논문

利用平面波赝势密度泛函方法,对GaAs从闪锌矿结构到CsCl结构的相变进行了理论研究.通过Birch-Murnaghan状态方程拟合闪锌矿结构GaAs的能量和体积,得到了GaAs的热力学性质.我们发现对GaAs来说,闪锌矿结构通常比CsCl结构稳定,由闪锌矿结构到CsCl结构的相变压力在37.019 GPa左右.计算所得到的晶格常数、体弹模量及体弹模量对压强的一阶导数与实验值以及其他作者的计算值相符合.
이용평면파안세밀도범함방법,대GaAs종섬자광결구도CsCl결구적상변진행료이론연구.통과Birch-Murnaghan상태방정의합섬자광결구GaAs적능량화체적,득도료GaAs적열역학성질.아문발현대GaAs래설,섬자광결구통상비CsCl결구은정,유섬자광결구도CsCl결구적상변압력재37.019 GPa좌우.계산소득도적정격상수、체탄모량급체탄모량대압강적일계도수여실험치이급기타작자적계산치상부합.
The transition phase of GaAs from ZB structure to CsCl structure is investigated by a plane-wave pseudopotential density functional theory method, and the thermodynamic properties of the ZB structure are obtained by fitting the total energy versus volume to the Birch-Murnaghan equation of state (EOS). It is found that the ZB structure of GaAs is more stable than the CsCl structure under ambient condition, and the transition phase from the ZB structure to CsCl structure occurs at the pressure of 37. 019 GPa. The obtained lattice constant, bulk modulus and pressure derivative of bulk modulus are consistent with the experimental data and those calculated by others.