BaZrO3 Photoluminescence Property: An Ab Initio Analysis of Structural Deformation and Symmetry Changes
Nenhuma Miniatura disponível
Data
2011-03-01
Autores
Gurgel, Maria F. C.
Moreira, Mario L.
Paris, Elaine C.
Espinosa, Jose W. M.
Pizani, Paulo S.
Varela, José Arana [UNESP]
Longo, Elson [UNESP]
Título da Revista
ISSN da Revista
Título de Volume
Editor
Wiley-Blackwell
Resumo
This article reports a theoretical study based on experimental results for barium zirconate, BaZrO3 (BZ) thin films, using periodic mechanic quantum calculations to analyze the symmetry change in a structural order-disorder simulation. Four periodic models were simulated using CRYSTAL98 code to represent the ordered and disordered BZ structures. The results were analyzed in terms of the energy level diagrams and atomic orbital distributions to explain and understand the BZ photoluminescence properties (PL) at room temperature for the disordered structure based on structural deformation and symmetry changes. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 111: 694-701, 2011
Descrição
Palavras-chave
localized states, density functional theory, band structure, semiconductor, disordered solid
Como citar
International Journal of Quantum Chemistry. Hoboken: Wiley-blackwell, v. 111, n. 3, p. 694-701, 2011.