ELECTRONIC STRUCTURES AND THE STABILITY OF MgO SURFACE: DENSITY FUNCTIONAL STUDY

Abstract

The electronic structures and the stability of the low-index surface (001), (011) and (111) for MgO were investigated by first-principles method based on density functional theory (DFT). We analyzed the stability of the MgO slab in equilibrium with an arbitrary oxygen environment. The density of states (DOS) and the band structures of MgO slabs were calculated and compared with those of the bulk MgO . Our calculation results reveal that the stabilities of the surface vary with the change of O chemical potential. In addition, the (001) and (011) surfaces are semiconductors, which are similar to that of the bulk MgO . However, the MgO (111) surface exhibits metallic property due to the effect of the surface states, which is different from that of the bulk MgO .