Electronic structure of the LiAA′O6 (A = Nb, Ta, and A′ = W, Mo) ceramics by modified Becke-Johnson potential

Abstract DFT is used to study various transition metal based ceramics LiAA′O6 (A = Nb, Ta, and A′ = W, Mo) in tetragonal phase with space group 421 m (No. 113). The calculated structural and geometrical parameters are found in closed agreement with the experiments. Electronic clouds explain the chemical bonding and reveal that Li atom occupy central position and form ionic bond. Other bonds in these compounds are significantly covalent due to the sharing of electrons between O and A/A′. The electronic properties demonstrate that these compounds are wide bandgap semiconductors in the energy range of 2.18–2.60 eV. These bandgap energies confirm the suitability of these oxides in optoelectronic devices operating in the visible range of the electromagnetic spectrum.