利用X射线衍射仪、扫描电子显微镜和荧光分光光度计对样品的晶体结构和光学性质进行了分析。
The structural and optical characteristics were studied by X-ray diffraction, scanning electron microscopy and Photoluminescence spectrum.
目前对氮化硅材料的电子结构和光学性质的第一性原理研究较少，特别是碳掺杂的氮化硅材料的第一性原理研究更少。
However, the electrical structure and optical properties of Si3N4 have not been investigated in detail by the first principles theory.
该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。
This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.
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