人工晶体学报2024，Vol.53Issue(6)：999-1007,9.
碱金属钼酸盐结构与性能关系的第一性原理研究
First Principles Study on the Structure-Property Relationship of Alkali Metal Molybdates
摘要
Abstract
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.关键词
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Key words
alkali metal molybdate/optical property/birefringence/bandgap structure/first principle/density functional theory分类
通用工业技术引用本文复制引用
张博,王云杰,齐亚杰,丁家福,和志豪,苏欣..碱金属钼酸盐结构与性能关系的第一性原理研究[J].人工晶体学报,2024,53(6):999-1007,9.基金项目
伊犁师范大学科研项目(22XKZZ21,2022YSZD004) （22XKZZ21,2022YSZD004）
新疆维吾尔自治区重点实验室开放课题(2023D04074) （2023D04074）
新疆伊犁科技计划(YZ2022Y002) （YZ2022Y002）
新疆维吾尔自治区天山英才计划第三期(2021-2023) （2021-2023）
