Iron impurity in zircon by DFT computations

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.

Año de publicación:

2013

Keywords:

• Crystal structure
• DFT + U
• electronic and magnetic properties
• zircon

Fuente:

scopus

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