The Energy Band Structure of the Corundum (0001) Surface with Different Extent of Hydroxylation

Abstract

A theoretical study of the energy band structure is made for corundum (α-Al2O3) (0001) surface within the frameworkof the crystalline orbital method. From the results, the dispersion dependences of the electronic energy in chosen directions of the surface Brillouinzone are obtained. For the Al atoms sp- and spd-orbitals are considered to evaluate the effect of an appropriate basis on the results. The dependence of the energy band structure parameters on the extent of the surface hydroxylation is established. A comparison of the theoretical data with experimental ones is made. [Russian Text Ignored].