In this thesis, our purpose is to study the electronic structure and optical properties of CaTiO3 and the ferroelectric origin of Rb2Cd2(SO4)3, with the help of the FLAPW method based on the density functional theory (DFT).

• 本文的目的就是利用基于密度泛函理论(DFT)的线性缀加平面波方法(LAPW)对属于钙钛矿的CaTiO3的电子结构和光学性质和Rb_2Cd_2(SO_4)_3铁电性的起源进行研究。