The electronic and optical properties of Al2O3, MO, and MAl2O4 (M = Zn, Mg)

The electronic properties and the imaginary parts of the dielectric function for nanosized ZnAl2O4 and MgAl2O4 are studied compared with those of B4-ZnO, B1-MgO and alpha-Al2O3 using a first-principles pesudopotential plane-wave method. The results show that both the electronic structures and the optical spectra of ZnAl2O4 and MgAl2O4 are different from those of ZnO, MgO and Al2O3 due to the atomic rearrangement, which agrees with the experimental data. The insight mechanism is also discussed.