Abstract
Substitution of 3d iron impurity in ZrSiO4 has been studied in the present work. Density functional theory (DFT) and generalised gradient approximation have been exploited to acquire structural, electronic and magnetic properties of the mineral. Hubbard-like term in the DFT (DFT+U method) has been introduced to provide better description of magnetic moments, internal degrees of freedom and electronic band structure properties. Results show the evidence of local magnetic moment in the material due to the Fe 3d and O 2p atomic orbitals. Reduction in the band-gap width, changes in chemical bonding as well as microstructure around the dopant have been analysed as well.
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