Electronic band gaps of ternary corundum solid solutions from Fe2O3-Cr2O3-Al2O3 system for photocatalytic applications: A theoretical study

► All electron B3LYP results for structural and electronic properties of 12 ternary compositions from Fe2O3, Cr2O3 and Al2O3. ► Effect of Al in the structural properties of the mixed oxides. ► Analysis of the electronic properties using band structure and density of states. ► Analysis on the charge transport properties from band structure of ternary compositions and a comparison to the pure Fe2O3.