论文部分内容阅读
提出了一种用于表征硒化镉(CdSe)性质、形式上类似于玻恩-迈耶模型的相互作用势,并用其研究了由压力引起的CdSe从四近邻的纤维锌矿向六近邻的岩盐矿结构的相变.利用该作用势得出了六配位数碱卤化物晶体的性质,并描述了CdSe的三种晶体结构纤锌矿(Wurtzite)、闪锌矿(Zinc blende)和岩盐矿(Rocksalt)型结构.相变压强和得出的物态方程与实验数据十分吻合.利用新提出的势中的色散项,计算了Hamaker常数.经计算,CdSe的Hamaker常数为0.388eV.利用Lifshitz理论和微观尺度理论对多种碱卤化物进行了计算和比较,计算结果表明,Lifshitz理论中离子化合物中的多体相互作用项已经被包含在了文中新提出的简单形式的势中,从而证实利用该方法处理“离子”间的势是足够精确的.同时表明,对于离子化合物可忽略多体效应;由晶格动力学给出的范德瓦尔斯相互作用项,同样很好地描述了长程的色散作用.
In this paper, we present a new kind of CdSe for characterizing the properties of CdSe, which is similar in form to the Born-Meyer model and using it to study the effect of pressure on CdSe from four wurtzite wurtzite to six nearest neighbors The phase transition of rock salt mineral structure was studied by using this potential. The properties of hexacoordinated alkali halide crystals were obtained and the three crystal structures of CdSe were described: Wurtzite, Zinc blende and rock salt Rocksalt type structure.The phase transition pressure and the equation of state are in good agreement with the experimental data.The Hamaker constant is calculated by using the newly proposed dispersion term.The Hamaker constant of CdSe is 0.388eV Lifshitz theory and micro-scale theory for a variety of alkali halide calculations and comparison, the calculation results show that Lifshitz theory ionic compounds in the multi-body interaction terms have been included in the paper proposed a new form of potential in order to It is confirmed that the potential for handling the potential between “ions” is sufficiently accurate using this method. It is also shown that a multibody effect can be neglected for ionic compounds; the van der Waals interaction terms given by lattice dynamics are also well described long Dispersion effect.