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Journal of Synthetic Crystals ›› 2025, Vol. 54 ›› Issue (5): 841-849.DOI: 10.16553/j.cnki.issn1000-985x.2024.0256

• Research Articles • Previous Articles     Next Articles

First-Principles Study on the Relationship Between Structure and Properties of Tungstate with d10 Electron Configuration

CUI Jian1,2(), HE Zhihao1,2, DING Jiafu1,2, WANG Yunjie1,2, WAN Fuhong1,2, LI Jiajun1,2, SU Xin1,2()   

  1. 1. School of Physical Science and Technology,Yili Normal University,Yining 835000,China
    2. Xinjiang Laboratory of Phase Transitions and Microstructures of Condensed Matter Physics,Yili Normal University,Yining 835000,China
  • Received:2024-10-27 Online:2025-05-15 Published:2025-05-28

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.

Key words: tungstate; first-principle; electronic structure; optical property; birefringence

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