一种考虑电荷转移的普适相互作用势的应用──NaCl结构的碱卤离子晶体的结合能曲线

对Ｓｃｈｌｏｓｓｅｒ等人提出的，基于考虑了离子间电荷转移的相互作用势的晶体结合能的普适表达式中的待定参数，以１５种ＮａｌＣｌ结构的碱卤离子晶体为对象，全部进行了重新确定，同时，指出了原文［Ｐｈｙｓ．Ｒｅｖ．．Ｂ４４（１９９１），９６９６和Ｐｈｙｓ．ＲｅｖＢ４７（１９９３），１０７３］中在确定参数时存在的问题。从得到的结合能曲线出发计算出的等温压缩曲线与实验数据都作过了比较。

AN APPLICATION OF THE UNIVERSAL INTERIONIC POTENTIAL INCLUDING CHARGE TRANSFER-THE COHESIVE ENERGY CURVES OF THE NaCl-TYPE ALKALI HALIDE CRYSTALS

The parameters in the universal expression of the cohesive energy proposed by Schlosser et al., in which the charge transfer between ions is considered, are redetermined for fiften NaCl type alkali halide crystals. Meanwhile, an error in the original papers [Phys Rev. B44 (1991),9696 and Phys. Rev. B47 (1993), 1073] is pointed out and reconsidered. The theoretical isothermal compression curves dedued from the obtained cohesive energy curves are in good agreement with the experimental data. This shows that the expression of cohesive energy used here is not only strongly universal but also highly reliable.