晶体价电子结构的理论晶格参量

来源期刊：中南大学学报(自然科学版)1985年第1期

论文作者：谢佑卿 马柳莺

文章页码：1 - 10

关键词：特征参量； 价电子结构； 固体与分子经验电子理论； 结合能； 结构状态； 晶格参数； 杂化态； 原子磁矩； 唯一性； 晶体结构

摘    要：基于Pauting的键距公式,证明了对应于确定的杂化态和晶体结构类型,理论晶格参量存在的唯一性和可求性,依据理论晶格参量便可计算出理论结合能和熔点。从而使一定的电子结构状态对应有一套理论特征参量,将这些理论特征参量附于杂价表中或建立特征参量随杂化成分变化的特征参量图,使确定物质电子结构状态的分析工作变得直观而又准确。对a-Fe和Ni的电子结构分析表明,晶格参量、原子磁矩和结合能几乎靠近各自特定的杂化成份C_t⁰,显示了固体与分子经验电子理论的正确性。

Abstract: Lattice constant is an important characteristic parameter for certain crystal structure and certain composition of the hybridization state. Based on Pauling’s bond length equation with modified method of selection of the value of β by S. H. Yu, it has been proved that the theoretical lattice parameter can be obtained without corresponding experimental value. Then it is possible to calculate the theoretical cohesive energy, melting point, Young’s module and so on. The composition C_tⁱ’s of hybridization state of various physical properties can be determined directly through the established diagram of characteristic parametrs or the new hybridization table with corresponding characteristic parameters which include the lattice parameters, atomic magnetic moment and cohesive energ in this paper. The theoretical composition C_t⁰ of the atomic hybridization state of the crystal can be calculated by equation √∑_i^N(P_i|C_tⁱ-C_t⁰|)²/N=min. The valence electron structures of α-Fe and Ni have been analysed by using the present methods. It can be seen that the C_tⁱ’s corresponding to experimental values of the aforementioned parameters of α-Fe and Ni are close to the C_t⁰ of α-Fe and Ni respectively, showing the simplicity and effectiveness of the methods.