First-principles study of CoO films on MnO (1 1 1): 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 (1 1 1). The surface energy, the strain energy and the binding energy are calculated and discussed. The calculations revealed that the CoO/MnO (1 1 1) 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.