【摘要】 基于密度泛函理论,采用Gaussian基矢和有效赝势,分别计算了CaTe的岩盐矿结构、磷化锰结构和氯化铯结构的总能量随压强的变化.结果表明随着压强的增加CaTe从岩盐矿结构转变为磷化锰结构,而后转变为氯化铯结构.相变顺序和相变压强与实验值基本一致,但不存在磷化锰和岩盐矿结构共存的混合结构.另外对CaTe为岩盐矿结构的晶格常数、电子态密度和带隙随压强的变化关系进行了计算和分析.更多还原

【Abstract】 The calculation of the total energy at different volumes of CaTe in NaCl,MnP and CsCl structures has been performed in the framework of density functional theory.The sequence of high-pressure phases for CaTe transforms from NaCl phase to an intermediate state MnP phase and then to the CsCl phase is obtained,which is in good agreement with the previous experimental results.The mixture of NaCl and MnP phase does not exist in the whole pressure range considered has been found.Meanwhile,the changes of the lattice parameters,the electronic density of states,and the band gap under pressure were analyzed.更多还原