| Full text | |
| Author(s): |
Total Authors: 3
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| Affiliation: | [1] Univ Sao Paulo, Inst Phys, BR-05508900 Sao Paulo - Brazil
Total Affiliations: 1
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| Document type: | Journal article |
| Source: | Solid State Communications; v. 150, n. 3-4, p. 195-197, JAN 2010. |
| Web of Science Citations: | 4 |
| Abstract | |
This study reports the results of ab initio electronic and optical calculations for pure socialite crystal using the linear augmented plane wave (LAPW) method within density functional theory (DFT). The calculated electronic structure revealed predominantly orbital characters of the valence band and the conduction band, and enabled us to determine the type and the value of the fundamental gap of the compound. The imaginary part of the dielectric tensor, extinction coefficient and refraction index were calculated as functions of the incident radiation wavelength. It is shown that the O 2p states and Na 3s states play the major role in optical transitions as initial and final states, respectively. The absorption spectrum is localized in the ultraviolet range between 40 and 250 nm. Furthermore, we concluded that the material does not absorb radiation in the visible range. (C) 2009 Elsevier Ltd. All rights reserved. (AU) | |
| FAPESP's process: | 07/08008-0 - Intrinsic defects in silicate crystals: numerical calculations in the case of diopside |
| Grantee: | Nilo Francisco Cano Mamani |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |