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- W2260242511 endingPage "077102" @default.
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- W2260242511 abstract "The structural, electronic, and optical properties of rutile—, CaCl2−, and PdF2—ZnF2 are calculated by the plane-wave pseudopotential method within the density functional theory. The calculated equilibrium lattice constants are in reasonable agreement with the available experimental and other calculated results. The band structures show that the rutile—, CaCl2−, and PdF2—ZnF2 are all direct band insulator. The band gaps are 3.63, 3.62, and 3.36 eV, respectively. The contribution of the different bands was analyzed by the density of states. The Mulliken population analysis is performed. A mixture of covalent and weak ionic chemical bonding exists in ZnF2. Furthermore, in order to understand the optical properties of ZnF2, the dielectric function, absorption coefficient, refractive index, electronic energy loss spectroscopy, and optical reflectivity are also performed in the energy range from 0 to 30 eV. It is found that the main absorption parts locate in the UV region for ZnF2. This is the first quantitative theoretical prediction of the electronic and optical properties of ZnF2 compound, and it still awaits experimental confirmation." @default.
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- W2260242511 date "2014-07-01" @default.
- W2260242511 modified "2023-09-26" @default.
- W2260242511 title "First-principles study of structural, electronic and optical properties of ZnF <sub>2</sub>" @default.
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- W2260242511 doi "https://doi.org/10.1088/1674-1056/23/7/077102" @default.
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