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http://dspace.utpl.edu.ec/jspui/handle/123456789/19177
Title: | Iron impurity in zircon by DFT computations |
Authors: | Stashans, A. |
Keywords: | crystal structure |
metadata.dc.date.available: | 2017-06-16T22:03:05Z |
Issue Date: | 10-Aug-2013 |
Publisher: | Modern Physics Letters B |
Abstract: | A single Fe impurity impact on the properties of ZrSiO4 low pressure phase (zircon) has been addressed in the present work. First-principles density functional theory and generalized gradient approximation have been exploited throughout the study. Strong electron correlation effects not included in the density-functional formalism are treated by a Hubbard-type on-site Coulomb repulsion approach. Our results provide evidence over occurrence of a local magnetic moment in the material. Reduction in the band-gap width, changes in chemical bonding and microstructure of the defective region have been discussed as well. © 2013 World Scientific Publishing Company. |
metadata.dc.identifier.other: | 10.1142/S0217984913501455 |
URI: | http://dspace.utpl.edu.ec/handle/123456789/19177 |
ISBN: | 2179849 |
Other Identifiers: | 10.1142/S0217984913501455 |
Other Identifiers: | 10.1142/S0217984913501455 |
metadata.dc.language: | Inglés |
metadata.dc.type: | Article |
Appears in Collections: | Artículos de revistas Científicas |
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