La3Ga5SiO14晶体电子结构及光学性质的第一性原理研究

采用基于密度泛函的第一性原理平面波赝势法对La3Ga5SiO14晶体基态的几何参量、能带结构、态密度和光学性质进行了系统的研究.优化了La3Ga5SiO14晶体中原子的内部坐标,利用精确计算的能带结构、态密度和电荷密度等值线分析了晶体的吸收谱、介电函数、折射率,计算结果与实验符合较好,为La3Ga5SiO14晶体材料的分子设计与应用提供了理论依据.

First-principle Studies on the Electronic Structure and Optical Properties of La3Ga5SiO14 Crystal

The geometric parameters, band structure, density of state and optical properties of La3Ga5SiO14 were investigated by using first-principles pseudo potential approach of the plane wave based upon the density functional theory. The calculated equilibrium lattice constants are in good agreement with experimental data. The absorption spectra, dielectric functions, refractive index of La3Ga5SiO14 dominated by electron inter-band transitions were analyzed in terms of the precisely calculated band structure, density of state and contour map of charge density. The theoretical results agree well with the experimental value, offering theoretical data for the molecular design and application of La3Ga5SiO14 materials.