Journal of Synthetic Crystals, Volume. 54, Issue 5, 841(2025)
First-Principles Study on the Relationship Between Structure and Properties of Tungstate with d10 Electron Configuration
Figures & Tables(9)
Fig. 1. Crystal structure schematic diagrams of TMWO4 （TM =Zn， Cd， Hg）
Fig. 5. Dielectric function with different orientations and birefringence of TMWO4 （TM=Zn，Cd，Hg）
Fig. 6. Three-dimensional schematic diagram of the anisotropy of TMWO4 （TM=Zn， Cd， Hg）
Table 1.
Lattice parameters of TMWO<sub>4</sub> （TM=Zn， Cd， Hg） before and after geometry optimization View tableView in ArticleTable 1.
Lattice parameters of TMWO<sub>4</sub> （TM=Zn， Cd， Hg） before and after geometry optimization Compound a/Å b/Å c/Å β/（°） b/c Error/% V/Å3 ZnWO4 Before 4.677 5.729 4.936 90.59 1.161 1.56 132.272 After 4.857 5.909 5.010 90.54 1.179 143.837 CdWO4 Before 5.047 5.906 5.089 91.21 1.161 1.56 151.670 After 5.113 6.032 5.116 90.99 1.179 157.766 HgWO4 Before 11.610 6.217 5.274 113.73 1.178 3.05 348.510 After 11.045 6.303 5.191 111.06 1.214 337.324
Table 2.
Mulliken charge population of TMWO<sub>4</sub> （TM=Zn， Cd， Hg） View tableView in ArticleTable 2.
Mulliken charge population of TMWO<sub>4</sub> （TM=Zn， Cd， Hg） Compound Species s p d Total Charge/e ZnWO4 Zn 0.19 0.64 9.99 10.82 1.18 W 0.45 0.22 3.77 4.44 1.56 O 1.86 4.86 0 6.72 -0.72 CdWO4 Cd 0.15 0.54 9.99 10.68 1.32 W 0.44 0.26 3.78 4.48 1.52 O 1.87 4.88 0 6.75 -0.75 HgWO4 Hg 0.61 0.41 9.85 10.87 1.13 W 0.39 0.25 3.83 4.47 1.53 O 1.86 4.92 0 6.78 -0.78
Table 3.
Mulliken key overlapping population of TMWO<sub>4 </sub>（TM=Zn， Cd， Hg） View tableView in ArticleTable 3.
Mulliken key overlapping population of TMWO<sub>4 </sub>（TM=Zn， Cd， Hg） Compound Bond Population Length/Å ZnWO4 W—O1 0.86 1.82 W—O2 0.33 2.17 Zn—O1 0.28 2.12 Zn—O2 0.10 2.32 CdWO4 W—O1 0.87 1.82 W—O2 0.32 2.18 Cd—O1 0.23 2.25 Cd—O2 0.09 2.30 HgWO4 W—O1 0.99 1.78 W—O2 0.22 2.28 Hg—O1 0.41 1.98 Hg—O2 0.04 2.84
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Jian CUI, Zhihao HE, Jiafu DING, Yunjie WANG, Fuhong WAN, Jiajun LI, Xin SU. First-Principles Study on the Relationship Between Structure and Properties of Tungstate with d10 Electron Configuration[J]. Journal of Synthetic Crystals, 2025, 54(5): 841
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Received: Oct. 27, 2024
Accepted: --
Published Online: Jul. 2, 2025
The Author Email: Xin SU (suxin_phy@sina.com)
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