| Full text | |
| Author(s): |
Total Authors: 2
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| Affiliation: | [1] Univ Sao Paulo, Inst Phys, BR-05508090 Sao Paulo - Brazil
Total Affiliations: 1
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| Document type: | Journal article |
| Source: | Solid State Communications; v. 150, n. 43-44, p. 2154-2157, NOV 2010. |
| Web of Science Citations: | 2 |
| Abstract | |
The electronic and optical properties of andalusite were studied by using quantum-mechanical calculations based on the density functional theory (DFT). The electronic structure shows that andalusite has a direct band gap of 5.01 eV. The complex dielectric function and optical constants, such as extinction coefficient, refractive index, reflectivity and energy-loss spectrum, are calculated. The optical properties of andalusite are discussed based on the band structure calculations. It is shown that the O-2p states and Al-3s states play a major role in optical transitions as initial and final states, respectively. (C) 2010 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 |