首页|碱金属钼酸盐结构与性能关系的第一性原理研究

碱金属钼酸盐结构与性能关系的第一性原理研究

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  • 国家科技期刊平台
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基于第一性原理比较研究Li2MoO4、Na2MoO4、K2MoO4和Rb2MoO4四种晶体的晶体结构、电子结构、原子布居、电荷密度分布和双折射率.研究结果表明四种晶体的带隙为直接带隙,禁带宽度相差不大,均在4.3 eV附近.随着碱金属原子半径增加,其电子轨道对能带的贡献会向高能侧靠近.键布居数和电子密度分布情况表明,Mo与O之间形成共价键,碱金属原子与O形成离子键.四种晶体中双折射率最高者为Rb2MoO4,其在1 064 nm处的双折射率为0.022 5.晶体折射率数据表明碱金属原子半径与双折射率正相关.本文研究可为钼酸盐在非线性光学晶体方面的应用提供一定的参考.
First Principles Study on the Structure-Property Relationship of Alkali Metal Molybdates
The crystal structures,electronic structures,atomic populations,charge density distributions and birefringence of Li2MoO4,Na2MoO4,K2MoO4 and Rb2MoO4 were compared by first principles.The results show that the bandgaps of the four crystals are direct band gaps,the differences of the bandgap between them are not large,and they are all around 4.3 eV.As the radius of alkali metal atoms increases,the contribution of their electronic orbitals to the energy bands moves closer to the high-energy side.The distribution of the bonding boule number and electron density suggests that covalent bonds are formed between Mo and O,and the alkali metal atoms form ionic bonds with O.Rb2MoO4 has the highest birefringence of 0.022 5 among the four crystals at 1 064 nm.The refractive indices of the four crystals show that the radius is positively correlated with the birefringence.The study in this paper provides some references for the application of molybdate in nonlinear optical crystals.

alkali metal molybdateoptical propertybirefringencebandgap structurefirst principledensity functional theory

张博、王云杰、齐亚杰、丁家福、和志豪、苏欣

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伊犁师范大学物理科学与技术学院,伊宁 835000

伊犁师范大学新疆凝聚态相变与微结构实验室,伊宁 835000

碱金属钼酸盐 光学性质 双折射率 能带结构 第一性原理 密度泛函理论

伊犁师范大学科研项目伊犁师范大学科研项目新疆维吾尔自治区重点实验室开放基金新疆伊犁科技计划新疆维吾尔自治区天山英才计划(第三期)(2021-2023)

22XKZZ212022YSZD0042023D04074YZ2022Y002

2024

人工晶体学报
中材人工晶体研究院

人工晶体学报

CSTPCD北大核心
影响因子：0.554
ISSN：1000-985X
年,卷(期)：2024.53(6)
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