稀土硼酸盐双折射材料的电子结构和光学性质的第一性原理研究  

First-principles study of electronic structure and optical properties of rare earth borate birefringent materials

作　　者：努尔比耶·图尔洪 刘鸿涛 崔秀花[1] 刘静[1] 姜轶 井群 NUERBIYE Tuerhong;LIU Hong-Tao;CUI Xiu-Hua;LIU Jing;JIANG Yi;JING Qun(School of Physical Science and Technology,Xinjiang University,Urumqi 830017,China)

机构地区：[1]新疆大学物理科学与技术学院,乌鲁木齐830017

出　　处：《原子与分子物理学报》2025年第1期171-179,共9页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11864040,51962033,12264047);新疆维吾尔自治区天山英才工程项目(2022TSYCJU0004);新疆大学2021年度大学生创新训练计划项目(双折射率和倍频效应的差异性响应机制研究S202110755087)。

摘　　要：近年来,稀土(RE)硼酸盐材料因其丰富的结构和优异的光学性质,引起人们广泛关注.使用第一性原理高通量筛选工具获得五个性能优异的短波长稀土硼酸盐材料,并进一步研究了他们的电子结构和光学性质.研究结果表明,这些材料的紫外截止边和双折射率分别为:210 nm,0.0934@1064 nm(LaB_(3)O_(6))、246 nm,0.0880@1064 nm(LaBO_(3))、347 nm,0.0815@1064 nm(LuBO_(3))、272 nm,0.0914@1064 nm(ScBO_(3))、279 nm,0.0920@1064 nm(Sc_(3)B_(5)O_(12)).本文使用投影态密度、实空间原子实切割以及Born有效电荷分析了各原子及离子基团对双折射率的影响机制,结果表明RE-O基团和B-O多面体在决定光学性质方面做出了主要贡献.In recent years,rare-arth(RE)borate materials have been attracting attention because of their rich structures and excellent optical properties.In this paper,five excellent short-wavelength rare-earth borate compounds were obtained using the first-principles high-throughput screening tool,and then the electronic structures and optical properties were investigated.The results show that the UV cut-off edges and birefringence of these compounds are 210 nm,0.0934@1064 nm(LaB_(3)O_(6)),246 nm,0.0880@1064 nm(LaBO_(3)),347 nm,0.0815@1064nm(LuBO_(3)),272 nm,0.0914@1064 nm(ScBO_(3)),279 nm,0.0920@1064 nm(Sc_(3)B_(5)O_(12)).We also analyzed the influence of atoms and ionic groups on birefringence using projected density of states,real-space atom-cutting method,and Born effective charges.The results show that the RE-O groups and B-O polyhedra make the main contribution in determining the optical properties.

关 键 词：稀土硼酸盐 第一性原理 双折射率 

分 类 号：O54[理学—物理]