First-principles study of the stability and the electronic structure of NiO/MgO interface

First-principles full potential linearized augmented plane wave method (FP-LAPW) based on density functional theory has been performed to study the stability and the electronic structure of NiO/MgO interface. The surface energy, strain energy and the separation energy are calculated and discussed. The results reveal that NiO(0 0 1)/MgO(0 0 1) interface is more stable than NiO(1 1 1)/MgO(1 1 1) interface. Also examined were the electronic structure and the atomic spin magnetic moment of the NiO/MgO interface. It is found that the interface system significantly affects the electronic structure and magnetic properties of the oxide/oxide interface. (C) 2010 Elsevier B.V. All rights reserved.