第一性原理研究K2SbF2Cl3中孤对电子对双折射率和倍频效应的影响  

A first⁃principles investigation on the lone⁃pair enhanced birefringence and SHG response in K2SbF2Cl3

作　　者：杨光 崔秀花[2] YANG Guang;CUI Xiuhua(School of Continuing Education,Jiaozuo University,Jiaozuo 454000,Henan,China;School of Physical Science and Technology,Xinjiang University,Urumqi 830046,Xinjiang,China)

机构地区：[1]焦作大学继续教育学院,河南焦作454000 [2]新疆大学物理科学与技术学院,新疆乌鲁木齐830046

出　　处：《化学研究》2020年第5期445-451,共7页Chemical Research

基　　金：Supported by Science and Technology Research Pro⁃ject of Henan Province(172102210391);the Higher Vocational School Program for Key Teachers from Department of education of Henan Prov⁃ince(2019GZGG042);the Natural Science Foundation of Xinjiang Uygur Autonomous Region of China(2018D01C079).

摘　　要：非线性光学中,金属阳离子ns2孤对电子一直受到科研人员的关注.通过第一性原理研究K2SbF2Cl3的电子结构和光学性质.通过研究投影态密度、能带结构和电子轨道,发现在费米能级附近存在孤对电子.Sb原子的sp态和Cl原子的p态杂化产生孤对电子,这对双折射率有较大的贡献,Sb⁃F⁃Cl多面体结构对倍频效应的增强也起到重要作用.The post⁃metal cations containing ns2 lone⁃pair electrons have long attracted increasing interest.The electronic structures and optical properties of K2SbF2Cl3 have been investigated using the first⁃principles method.The lone⁃pair electrons distribution was found near to the Fermi level,which was confirmed by the projected density of states,the projected band structures,and the electronic orbitals.The lone⁃pair electrons distribution originating from the Sb⁃sp states hybrid with Cl⁃p states make a main contribution to the total birefringence,and the Sb⁃F⁃Cl polyhedra play a key role in enhancing the total SHG response.

关 键 词：孤对电子 双折射率 倍频效应 

分 类 号：O614[理学—无机化学]