SiO $_2$和TiO $_2$的光学-UV光谱和双折射：考虑激子效应的第一性原理计算
Optical to UV spectra and birefringence of SiO$_2$ and TiO$_2$: First-principles calculations with excitonic effects
摘要：
本文提出了一种计算包含激子效应的紫外光谱的第一性原理方法。该方法是基于Bethe-Salpeter方程计算结合基态密度泛函理论计算的电子结构代码\textsc{ABINIT}的\textsc{NBSE}代码。本文给出了体硅的实验计算，并用$α$相SiO $_2$和金红石相TiO $_2$的光谱和双折射率的计算说明了这种方法。对TiO $_2$中的强双折射现象进行了解释。
英文摘要：
A first principles approach is presented for calculations of optical -- ultraviolet (UV) spectra including excitonic effects. The approach is based on Bethe-Salpeter equation calculations using the \textsc{NBSE} code combined with ground-state density-functional theory calculations from the electronic structure code \textsc{ABINIT}. Test calculations for bulk Si are presented, and the approach is illustrated with calculations of the optical spectra and birefringence of $α$-phase SiO$_2$ and the rutile and anatase phases of TiO$_2$. An interpretation of the strong birefringence in TiO$_2$ is presented.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
