Electronic and optical properties of grossular garnet (Ca3Al2Si3O12): An ab initio study

Author(s)

Cano, Nilo F. ^[1] ; Ayta, Walter E. F. ^[1] ; Watanabe, Shigueo ^[1]

Affiliation

^[1] Univ Sao Paulo, Inst Phys, BR-05508900 Sao Paulo - Brazil

• Document type: Journal article
• Source: Optical Materials; v. 32, n. 5, p. 566-569, MAR 2010.
• Web of Science Citations: 3

Abstract

The electronic and optical properties of grossular garnet are investigated using density functional theory (DFT) within generalized gradient approximation (GGA). The calculated lattice parameters are in good agreement with the experiment data. The electronic structure shows that grossular has a direct band gap of 5.22 eV. The dielectric functions, reflective index, extinction coefficient, reflectivity and energy-loss spectrum are calculated. The optical properties of grossular are discussed based on the band structure calculations. The O 2p states and Si 3s play a major role in these optical transitions as initial and final states, respectively. The absorption spectrum is localized in the ultraviolet range between 30 and 250 nm. Finally, we concluded that pure grossular crystal does not absorb radiation in the visible range. (c) 2009 Elsevier B.V. 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