尖晶石结构氮化物γ-GeSi_2N_4的稳定性、电子结构和光学性质(英文)

The Stability, Electronic Structure and Optical Properties of Spinel Nitride γ-GeSi_2N_4

采用第一性原理计算研究了新型立方尖晶石氮化物γ-GeSi2N4的稳定性、电子结构和光学性质.总能计算表明尖晶石氮化物γ-GeSi2N4是一种稳定结构,Si原子倾向于占据八面体位置,而Ge原子更易占据四面体位置.还采用了克喇末克朗尼格关系式计算了这种氮化物的介电函数以及折射率等光学性质,并通过对能带结构的分析确定了光学函数曲线上的主要特征.

First-principle calculations have been carried out to study the stability, electronic structure and optical properties of the new spinel nitride γ-GeSi2N4.The total-energy calculations show that the spinel nitride γ-GeSi2N4 has a stable structure, and Si favors the octahedral site while Ge favors the tetrahedral site. The complex dielectric function and refractive index are calculated using the Kramers-Kronig relation for the nitride. The main features shown by the optical function curves can be ascertained on the basis of the analysis of the band structure.