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本文通过总能赝势方法理论研究了八面体晶体材料Li4CaB2O6的晶体和电子结构以及Mulliken布居数;本文使用的总能赝势方法包括局域密度近似和广义梯度近似两种密度泛涵理论.所得的结果与实验提供的数据吻合较好.通过分析电子能带结构,可以推断多晶材料Li4CaB2O6适用于半导体光学材料.
In this paper, the crystal structure and electronic structure of Li4CaB2O6, as well as the Mulliken population, have been studied by the theory of the total energy pseudopotential method. The total energy pseudopotential method used in this paper includes local density approximation and generalized gradient approximation. The obtained results are in good agreement with the data provided by the experiment.According to the analysis of the electronic band structure, it can be concluded that polycrystalline Li4CaB2O6 is suitable for semiconductor optical materials.