Title
Theoretical investigation of electronic and optical properties of andalusite within density functional theory
Date Issued
01 November 2010
Access level
metadata only access
Resource Type
journal article
Author(s)
Universidad de Sao Paulo
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. © 2010 Elsevier Ltd. All rights reserved.
Start page
2154
End page
2157
Volume
150
Issue
43-44
Language
English
OCDE Knowledge area
Electroquímica
Scopus EID
2-s2.0-77958018259
Source
Solid State Communications
ISSN of the container
00381098
Sponsor(s)
This work was carried out with financial support from “ Fundação de Amparo à Pesquisa do Estado de São Paulo - FAPESP (Process number 2007/08008-0 )”.
Sources of information: Directorio de Producción Científica Scopus