Iron impurity in zircon by DFT computations
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...
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| Format: | article |
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2013
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| Online adgang: | http://dspace.utpl.edu.ec/handle/123456789/19177 |
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Tilføj Tag | Summary: | 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. |
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