人工晶体学报2025，Vol.54Issue(5)：841-849,9.DOI:10.16553/j.cnki.issn1000-985x.2024.0256
含d10电子构型钨酸盐结构与性能关系的第一性原理研究
First-Principles Study on the Relationship Between Structure and Properties of Tungstate with d10 Electron Configuration
摘要
Abstract
This study is based on the first-principles method to comparatively study the electronic structure and optical properties of tungstate TMWO4(TM=Zn,Cd,Hg).The research results show that ZnWO4,CdWO4 and HgWO4 are all direct band gap materials,and the band gap widths are 2.579,2.081 and 2.538 eV.The top of the valence band of the three compounds is mainly contributed by the O-2p state.Due to the hybridization effect,the O-2p state and the W-5d state form the bottom of the conduction band together.Analysis of the bond population and electron localization function shows that,there are two kinds of W—O bonds,of which the W—O1 long bond is ionic bond,and the W—O2 short bond is covalent bond;the metal cations form ionic bonds with O atoms.Each type of tungstate exhibits differences in dielectric functions at different directions.A larger Δε has a positive impact on the birefringence Δn.As the radius of the metal cation with d10 electronic configuration increases,the birefringence of the crystal decreases.The birefringence of ZnWO4,CdWO4 and HgWO4 are 0.192,0.187 and 0.078 at 1 064 nm.Among the three systems,ZnWO4 and CdWO4 show larger birefringence and anisotropy.关键词
钨酸盐/第一性原理/电子结构/光学性质/双折射率Key words
tungstate/first-principle/electronic structure/optical property/birefringence分类
通用工业技术引用本文复制引用
崔健,和志豪,丁家福,王云杰,万俯宏,李佳郡,苏欣..含d10电子构型钨酸盐结构与性能关系的第一性原理研究[J].人工晶体学报,2025,54(5):841-849,9.基金项目
新疆维吾尔自治区重点实验室开放课题(2023D04074) （2023D04074）
伊犁师范大学科研项目(22XKZZ21) （22XKZZ21）
伊犁师范大学大学生创新训练项目(S202210764014,S202210764016,S202210764015) （S202210764014,S202210764016,S202210764015）
