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

Ruijing Zhang, Ulrich Eckern, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)14516-14521
Number of pages6
JournalACS Applied Materials & Interfaces
Volume6
Issue number16
DOIs
StatePublished - Jul 16 2014

ASJC Scopus subject areas

  • Materials Science(all)

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