DFT study of iron impurity in ZrSiO4

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. - Highlights: • First principles DFT has been used to study Fe-doped zircon for the first time. • Microstructure, changes in chemical bonding due to the dopant is reported. • Reduction of the band-gap width by about 7% has been observed. • Local magnetic moment of −5.24 μB due to the Fe-impurity incorporation is found in the material