第一性原理研究霰石的电子结构和光学性质

采用线性缀加平面波方法,研究了霰行的主要成分CaCO3的电子结构和线性光学特性,结果发现,霰石的主要成分CaCO3是一种具有直接带隙4.29119 eV的化合物,在这种化合物中,C原子的2s态和O原子的2s态杂化形成了阴离子CO3]2-,并解释了介电函数虚部主要峰的形成原因,同时计算和研究了霰石的吸收系数、能量损失系数、折射系数和湮灭系数等光学性质.

First-Principles Study on Electronic Structure and 0ptical Properties of Aragonite(CaCO3)

With the help of ab initio full-potential linearized augmented plane wave method, the calculations of the electronic structure and linear optical properties are carried out for CaCO3. It is found that the CaCO3 compound has a direct band gap of 4.29119 eV. The hybridization of C atomic 2s and O atomic 2s orbitals forms the anion groups ［CO3］2-. Furthermore, the different origin of the mean peaks of imaginary part of dielectric function of CaCO3 has been discussed. The absorption coefficient, electron energy loss coefficient, refractive index, and extinction coefficient of CaCO3 are studied.