Understanding the magnetic, electronic and optical propertiesof Iron titanium Oxyphosphate Fe 0.5 TiOPO 4 using DFT, GGA and GGA+U approaches

Abstract

An investigation into the structural, electronic, magnetic and optical properties of oxyphosphate Fe0.5TiOPO4 was conducted using first‐principles calculations based on density functional theory (DFT) with the Plane‐Wave Self‐Consistent Field (PWSCF). The results are used to discuss the quality of the generalized‐gradient expansion GGA and GGA+U approximation for describing these atoms. We showed that the obtained symmetry lattice parameter agree well with the experimental results. The influence of iron element on the magnetic and electronic properties of oxyphosphate Fe0.5TiOPO4 is analyzed. The electronic structure calculations for monoclinic oxyphosphate Fe0.5TiOPO4 predict an energy‐gap in both spin‐up and spin‐down. The partial density of states (PDOS) of Fe0.5TiOPO4 show that the oxygen 2p‐derived states hybridize strongly with iron‐3d at the conduction band when it’s hybridize with titanium and iron at the valance band and the theoretical band gap energy is found to be Eg=0.62 eV (GGA) and 2.2 eV (GGA+U).

Keywords

• Self‐consistent (DFT+U)
• Band structure
• Magnetic material
• Oxyphosphate Fe0.5TiOPO4
• Electronic charge Transfers
• Electronic transitions