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    Fate of half-metallicity near interfaces: The case of NiMnSb/MgO and NiMnSi/MgO

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    Type
    Article
    Authors
    Zhang, Rui-Jing
    Eckern, Ulrich
    Schwingenschlögl, Udo
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2014-07-16
    Preprint Posting Date
    2014-02-28
    Online Publication Date
    2014-07-16
    Print Publication Date
    2014-08-27
    Embargo End Date
    2015-07-16
    Permanent link to this record
    http://hdl.handle.net/10754/563716
    
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    Abstract
    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/am5037753
    Sponsors
    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)
    Journal
    ACS Applied Materials & Interfaces
    DOI
    10.1021/am5037753
    PubMed ID
    24998299
    arXiv
    1403.0889
    Additional Links
    https://pubs.acs.org/doi/10.1021/am5037753
    http://arxiv.org/pdf/1403.0889
    ae974a485f413a2113503eed53cd6c53
    10.1021/am5037753
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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