Theoretical investigation of electronic and optical properties of andalusite within density functional theory

Autor(es)

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

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Inst Phys, BR-05508090 Sao Paulo - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Solid State Communications; v. 150, n. 43-44, p. 2154-2157, NOV 2010.
• Citações Web of Science: 2

Resumo

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)

• Processo FAPESP: 07/08008-0 - Defeitos intrínsecos em cristais de silicatos: cálculos numéricos no caso do diopsídio
• Beneficiário: Nilo Francisco Cano Mamani
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado