【摘要】 采用线性缀加平面波方法,研究了霰石的主要成分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4.29119eV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。更多还原

【Abstract】 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.更多还原