Fate of half-metallicity near interfaces: The case of NiMnSb/MgO and NiMnSi/MgO
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2014-07-16Preprint Posting Date
2014-02-28Online Publication Date
2014-07-16Print Publication Date
2014-08-27Embargo End Date
2015-07-16Permanent link to this record
http://hdl.handle.net/10754/563716
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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.Citation
Zhang, R.-J., Eckern, U., & Schwingenschlögl, U. (2014). Fate of Half-Metallicity Near Interfaces: The Case of NiMnSb/MgO and NiMnSi/MgO. ACS Applied Materials & Interfaces, 6(16), 14516–14521. doi:10.1021/am5037753Sponsors
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).Publisher
American Chemical Society (ACS)PubMed ID
24998299arXiv
1403.0889ae974a485f413a2113503eed53cd6c53
10.1021/am5037753
Scopus Count
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