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- W3036771572 abstract "The optical properties of CaWO4 were studied in terms of Band Gap, adopting another method. The DFT method showed that the Band Gap was influenced by ionic radii and the electronic configuration of the divalent metal and conventional DFT + U method do not affect the structure of VB and CB, but increases Band Gap. The scheelite structured compounds, having point group symmetry show luminescence with greater energy gap. In this work, the change in the VB and CB levels with an effective variation in the Eg value has been observed. The charge density maps of VB clearly depict the localization of electron clouds with an increase in Hubbard U potential. The correct value of Eg (4.38eV) has been obtained for UW=7 eV and UO=3eV, which is supported by Uv-Vis data (Eg= 4.33eV)." @default.
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- W3036771572 date "2019-06-01" @default.
- W3036771572 modified "2023-09-26" @default.
- W3036771572 title "First principle calculations of electronic structure and experimental determination of bandgap of CaWO4" @default.
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