Title
Electronic and optical properties of grossular garnet (Ca3Al2Si3O12): An ab initio study
Date Issued
01 January 2010
Access level
metadata only access
Resource Type
journal article
Author(s)
Universidad de Sao Paulo
Publisher(s)
Elsevier B.V.
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. © 2009 Elsevier B.V. All rights reserved.
Start page
566
End page
569
Volume
32
Issue
5
Language
English
OCDE Knowledge area
Óptica
Electroquímica
Subjects
Scopus EID
2-s2.0-76049102519
Source
Optical Materials
ISSN of the container
09253467
Sources of information:
Directorio de Producción Científica
Scopus