| 引用本文格式: Nuerbiye Tuerhong,Liu Hong-Tao,Cui Xiu-Hua,Liu Jing,Jiang Yi,Jing Qun. First-principles study of electronic structure and optical properties of rare earth borate birefringent materials [J]. J. At. Mol. Phys., 2025, 42(1): 016007 (in Chinese) 努尔比耶·图尔洪,刘鸿涛,崔秀花,刘静,姜轶,井群. 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 [J]. 原子与分子物理学报, 2025, 42(1): 016007] |
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| 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 |
| 摘要点击 255 全文点击 117 投稿时间：2023-04-20 修订日期：2023-05-06 |
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| DOI编号
10.19855/j.1000-0364.2025.016007 |
| 中文关键词
稀土硼酸盐 第一性原理 双折射率 |
| 英文关键词
Rare-earth borates DFT Birefringence |
| 基金项目
国家自然科学基金,省市自然科学基金 |
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| 中文摘要
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| 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 (LaB3O6)、246 nm，0.0880@1064 nm (LaBO3)、347 nm，0.0815@1064 nm (LuBO3)、272 nm，0.0914@1064 nm (ScBO3)、279 nm，0.0920@1064 nm (Sc3B5O12)。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。 |
| 英文摘要
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| In recent years, rare-earth(RE) borate materials have attracted much attention because of their rich structures and excellent optical properties. In this paper, we use a first-principles high-throughput screening tool to obtain five high-performing short-wavelength rare-earth boronate materials and further investigate their electronic structures and optical properties. The results show that the UV cut-off edges and birefringences of these materials are 210 nm, 0.0934@1064 nm (LaB3O6), 246 nm, 0.0880@1064 nm (LaBO3), 347 nm, 0.0815@1064 nm (LuBO3), 272 nm, 0.0914@1064 nm ( ScBO3), 279 nm, 0.0920@1064 nm (Sc3B5O12). In this paper, we analyzed the mechanism of the influence of each atomic and ionic group on the birefringence using the projected density of states, real space atomic real cuts, and Born effective charge, and the results showed that RE-O groups and B-O polyhedra make the main contributions in determining the optical properties. |
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