Investigation of electronic structure and optical properties of MgAl2O4: DFT approach

• Band structure, charge density and optical properties of MgAl2O4 were calculated.
• Developed modified Becke Johnson potential was used to treat the exchange correlation.
• Calculated effective masses show high mobility of electrons in the CBM.
• The electron charge density confirmed mixed ionic covalent nature of the bonds.

The electronic band structure, electronic charge density distribution and optical properties of MgAl2O4 were calculated using the full potential linear augmented plane wave. The exchange correlation potential was solved by recently developed modified Becke Johnson potential in the framework of DFT. The band structure and partial density of states (PDOS) were calculated. The PDOS exhibit the role of orbital in bands formation and nature of the bonds. The calculated effective mass of electrons show high mobility of electrons in the conduction band minimum with respect to heavy and light holes. The calculated electron charge density confirm the existence of mixed ionic and covalent nature of the bonds. Mg–O show more ionicity because of greater electro-negativity difference than Al–O. Imaginary part of dielectric function ε2(ω)ε2(ω) exhibit high transparency in the visible and infrared region. For further investigation of optical properties absorption coefficient I(ω), refractive index n(ω), reflectivity R(ω) and energy loss function L(ω) were calculated. We found reasonable agreement with the experimental data.