Please use this identifier to cite or link to this item: http://ri.ufs.br/jspui/handle/riufs/643
Document Type: Artigo
Title: Electronic structure and optical absorption of the Bi4Ge3O12 and the Bi4Si3O12 scintillators in ultraviolet region: an ab initio study
Authors: Lima, Adilmo Francisco de
Lalic, Susana de Souza
Lalic, Milan
Issue Date: Jul-2009
Abstract: Ab initio calculations based on density-functional theory have been employed to study structural and electronic properties of Bi4Ge3O12 (BGO) and Bi4Si3O12 (BSO), as well as their optical characteristics in ultraviolet region, up to 40 eV. The electronic structure around the band gap is found to be similar in both compounds, dominated by the O p- and the Bi s-states (valence band top) and the Bi p-states (conduction band bottom). The gap is found to be indirect in both BGO and BSO. The optical spectra are analyzed, compared, and interpreted in terms of calculated band structures. It is shown that the absorption process involves significant energy flow from the O ions to the Bi ions. This fact stresses importance of the first neighborhood of the Bi (six O’s forming an octahedron), which is more distorted in the BSO than in the BGO. The latter difference is mainly responsible for the different absorption characteristics of the BGO and BSO.
Keywords: Germanato de bismuto
Bi4Ge3O12
Silicato de bismuto
Bi4Si3O12
Propriedades estruturais
Propriedades ópticas
ISSN: 1089-7550
Publisher / Institution : AIP Publishing
Citation: LIMA, A. F.; SOUZA, S. O.; Lalic, M. Electronic structure and optical absorption of the Bi4Ge3O12 and the Bi4Si3O12 scintillators in ultraviolet region: an ab initio study. Journal of Applied Physics, New York, v. 106, n. 1, jul. 2009. Disponível em: <http://dx.doi.org/10.1063/1.3160291>. Acesso em: 15 jul. 2013.
License: © 2009 American Institute of Physics
URI: http://dx.doi.org/10.1063/1.3160291
https://ri.ufs.br/handle/riufs/643
Appears in Collections:DFCI - Artigos publicados em periódicos

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