The First-Principle Studies of the Cubic Single Spinel Nitrides
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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-A3N4(A: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(4 A: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。
Abstract:
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.