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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| Accès en ligne: | http://dspace.utpl.edu.ec/handle/123456789/19177 |
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