第一性原理研究立方相尖晶石二元氮化物  

The First-Principle Studies of the Cubic Single Spinel Nitrides

作　　者：唐军[1] 丁迎春[1] 徐明[2] 

机构地区：[1]成都信息工程学院电子工程系,四川成都610225 [2]四川师范大学物理与电子工程学院&固体物理研究所,四川成都610068

出　　处：《西昌学院学报（自然科学版）》2008年第3期65-69,共5页Journal of Xichang University(Natural Science Edition)

摘　　要：本文基于密度泛函理论,采用第一性原理赝势法,计算得到了立方相二元氮化物γ-A3N(4A:C、Si、Ge、Sn(Group IVB))的晶格参数,体系总能及原胞体积、键长、密度、体模量,并分析了带隙、静介电函数ε(0)、光学吸收系数等性质,并在计算的基础上将结果与实验作了详细比较,两者符合的非常好。本文的研究表明对γ-A3N(4A:C、Si、Ge、Sn(Group IVB))结构,计算体模量时用LDA要优于GGA,但GGA较LDA给出更精确的能量和结构。另外,第一性原理可以准确地计算γ-C3N4、γ-Si3N4和γ-Ge3N4体系,而对γ-Sn3N4物质则不适合。The first-principle with pseudopotentials method based on the Density Functional Theory（DFT） was applied to calculate the lattice parameter, total energy and volume, bond length, density, bulk modulus （B） of primitive cell of the single spinel nitrides γ-A3N4（A： C. Si, Ge. Sn （Group IVB）and discussed to gap energy, static dielectric constant ε （0）and optical absorption peak. Results of calculation are still in excellent agreement with the experimental values. To γ -A3N4 （A： C, Si. Ge, Sn （Group IVB）, in calculation bulk modulus, LDA was excellent than GGA, but GGA provided a more adequate description of the structural properties and energy of the system than LDA. In this paper, except γ-Sn3N4, the First-Principle can accurately calculate the system of γ-C3N4, γ-Si3N4 and γ-Ge3N4.

关 键 词：第一性原理 体模量 局域密度近似(LDA) 

分 类 号：O742[理学—晶体学]