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. T...

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Bibliographic Details
Published in:Computational materials science 2010-11, Vol.50 (1), p.198-202
Main Authors: Huang, H.M., Luo, S.J., Yao, K.L.
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Density functional theory
Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems
Electronic structure
Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures
Exact sciences and technology
FP-LAPW
Interface
Magnesium oxide
Magnetic properties
Mathematical analysis
Oxides
Physics
Plane waves
Stability
Surface energy
Thin films and multilayers
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Summary: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.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2010.07.026