The linear and nonlinear optical response of CsGeX3 (X = Cl, Br, and I): The finite field and first-principles investigation
The linear and nonlinear optical response of CsGeX3 (X = Cl, Br, and I): The finite field and first-principles investigation
复制标题
CsGeX3（X = Cl、Br 和 I）的线性和非线性光学响应：有限场和第一性原理研究
DOI：
10.1016/j.ijleo.2018.10.159
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发表时间：
2019
期刊：
影响因子：
3.1
通讯作者：
Jing Qun
中科院分区：
文献类型：
--
作者：
Zhang Qiaoqiao;Mushahali Hahaer;Duan Haiming;Lee Ming-Hsien;Jing Qun
本文采用有限场方法结合密度泛函方法研究了CsGeX_3（X = Cl，Br，I）化合物的线性和二阶非线性光学性质.所得结果与实验值吻合较好。费米能级附近的电子密度分布是使锗卤多面体畸变的波瓣状孤对电子。利用玻恩有效电荷、原子电荷的变化和二次谐波密度方法分析了原子对双折射和二次谐波响应的贡献。结果表明，锗原子和卤素原子对光学各向异性双折射和倍频响应有主要贡献。
In this paper, the linear and second order nonlinear optical properties of CsGeX3(X = Cl, Br, and I) compounds have been investigated using the finite field method combined with the density functional investigation. The obtained results are in good agreement with the experimental values. The electron density distribution nearby the fermi level is the lobe-like lone pair electrons which make the germanium-halogen polyhedron distorted. The atomic contribution to the birefringence and SHG response is analyzed using the Born effective charges, the variation of the atomic charges, and the SHG density method. The results show that the germanium and halogen atoms give main contribution to the optical anisotropic birefringence and the SHG response.