First-principles study of CoO films on MnO (111): Stability and interfacial structure

Based on the generalized gradient approximation, full potential linearized augmented plane-wave (FP-LAPW) calculations have been performed to study the stability and the interfacial structure of CoO/MnO (111). The surface energy, the strain energy and the binding energy are calculated and discussed. The calculations revealed that the CoO/MnO (111) is a stable interface structure. Also examined were the electronic properties and the atomic spin magnetic moments of the interface. It was found that the interface exhibited half-metallic property and the atomic magnetic moments were obviously weakened at the interface for metal atoms compared with the corresponding magnetic moments in bulk material. (C) 2008 Elsevier B.V. All rights reserved.