Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1563762 | Computational Materials Science | 2009 | 4 Pages |
Abstract
Ab initio calculations are used to investigate the electronic structure and optical properties of crystalline monoclinic hafnium silicates (Hf1âxSixO2) 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 Hf1âxSixO2 are calculated through a screened exchange (sX) method within the local density approximation (LDA). Calculational results of the DOS of Hf1âxSixO2 indicate that these oxides are insulators. Electronic band gaps of Hf1âxSixO2 are found to increase with increasing the silicon content. The results of optical constants of Hf1âxSixO2 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.
Keywords
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Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Li-Ping Feng, Zheng-Tang Liu, Bing Xu,