DENSITY FUNCTIONAL SIMULATION OF METAL OXIDES: Al2O3 AND Fe3O4

Abstract

The study of the metal oxides is a rapidly developing area of research. Below a theoretical method based on the density functional theory, common in studying ceramics, is briefly presented. Application of the theory to the surface and the bulk properties of alumina and magnetite are presented. Relaxation mechanism of two different surfaces of alumina and the (100) surface of Fe₃O₄ are shown. The mutual stability of the α and θ phases of Al₂O₃ is calculated.