The electronic and magnetic properties of the interfaces between the half-metallic Heusler alloys NiMnSb, NiMnSi, and MgO have been investigated using first-principles density-functional calculations with projector augmented wave potentials generated in the generalized gradient approximation. In the case of the NiMnSb/MgO (100) interface, the half-metallicity is lost, whereas the MnSb/MgO contact in the NiMnSb/MgO (100) interface maintains a substantial degree of spin polarization at the Fermi level (∼60%). Remarkably, the NiMnSi/MgO (111) interface shows 100% spin polarization at the Fermi level, despite considerable distortions at the interface, as well as rather short Si/O bonds after full structural optimization. This behavior markedly distinguishes NiMnSi/MgO (111) from the corresponding NiMnSb/CdS and NiMnSb/InP interfaces. © 2014 American Chemical Society.
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The authors acknowledge helpful discussions with Cosima Schuster during the initial stages of this work, and thank the Deutsche Forschungsgemeinschaft for financial support (through TRR 80). Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).
ASJC Scopus subject areas
- Materials Science(all)