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• W2004669113 abstract "Ab initio calculations are used to investigate the electronic structure and optical properties of crystalline monoclinic hafnium silicates (Hf1−xSixO2) as a function of silicon content x (x = 0, 0.25, 0.50, and 0.75). Densities of states (DOS), electronic band gaps, refractive indices and extinction coefficients of Hf1−xSixO2 are calculated through a screened exchange (sX) method within the local density approximation (LDA). Calculational results of the DOS of Hf1−xSixO2 indicate that these oxides are insulators. Electronic band gaps of Hf1−xSixO2 are found to increase with increasing the silicon content. The results of optical constants of Hf1−xSixO2 show that increasing silicon content produces a lower refractive index and a smaller extinction coefficient. The present predicted results exhibited a good agreement with the recently reported experimental observations." @default.
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• W2004669113 date "2009-01-01" @default.
• W2004669113 modified "2023-09-24" @default.
• W2004669113 title "Ab initio modeling of electronic and optical properties of hafnium silicates" @default.
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• W2004669113 doi "https://doi.org/10.1016/j.commatsci.2008.06.025" @default.
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