The Lone Pair Electrons in Post-Transition Metal and Their Contribution to Optical Response  

后过渡金属中的孤对电子及其对光学响应的贡献

作　　者：WANG Jialong ZHANG Ruixin CUI Xiuhua CHEN Zhaohui JING Qun DUAN Haiming 王嘉龙;张瑞鑫;崔秀花;陈兆慧;井群;段海明(新疆大学物理科学与技术学院新疆固体物理与器件自治区重点实验室,新疆乌鲁木齐830017;新疆大学化工学院石油天然气精细化工教育部和自治区重点实验室,新疆乌鲁木齐830017)

机构地区：[1]Xinjiang Key Laboratory of Solid State Physics and Devices,School of Physical Science and Technology,Xinjiang University,Urumqi Xinjiang 830017,China [2]Key Laboratory of Oil&Gas Fine Chemicals Ministry of Education&Xinjiang Uygur Autonomous Region,School of Chemical Engineering and Technology,Xinjiang University,Urumqi Xinjiang 830017,China

出　　处：《新疆大学学报（自然科学版中英文）》2024年第5期579-590,共12页Journal of Xinjiang University(Natural Science Edition in Chinese and English)

基　　金：supported by the National Natural Science Foundation of the People's Republic of China“Mechanistic study of the influence of ns^(2) cation intrinsic properties and coordination environment on birefringence and frequency doubling effects”(12264047),“The study of the mechanism of the influence of lead-oxygen polyhedra and their coordination environments on the gain of the frequency doubling effect”(11864040);Tianshan Talent Project of Xinjiang Uygur Autonomous Region of China“Design,synthesis and photofunctional study of novel rare earth phosphate materials”(2022TSYCJU0004)。

摘　　要：The stereochemically active lone pairs around post-transition metal atoms play an important role in determining distorted lattice structure and optical response.The lone pair electrons are characterized by crystal orbitals,electron localization function(ELF)and partial density of states(PDOS).Birefringence is evaluated by means of a Born effective charge approach based on modern polarization theory.The origin of the different responses of birefringence and second-harmonic generation(SHG)is explored,as well as the effect of spin-orbit coupling(SOC)on the band structure and optical properties is explored.The study of this paper can help to deeply understand the lone pairs and their contribution to optical property.后过渡金属原子周围的立体化学活性孤对电子在决定扭曲晶格结构和光学响应方面起着重要作用.孤对电子的表征方法包括晶体轨道、电子局部化函数和分波态密度.通过基于现代偏振理论的Born有效电荷的方法对双折射进行评估,探究了双折射和二次谐波响应不同的起源,以及自旋轨道耦合对能带结构和光学性质的影响.这有助于深入理解孤对电子及其对光学性质的贡献.

关 键 词：lone pair electrons BIREFRINGENCE second-harmonic generation response spin-orbit coupling FIRST-PRINCIPLES 

分 类 号：O734[理学—晶体学]