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

ACS Appl Mater Interfaces. 2014 Aug 27;6(16):14516-21. doi: 10.1021/am5037753. Epub 2014 Jul 16.

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.

Publication types

  • Research Support, Non-U.S. Gov't