Structural and magnetic properties of the (001) and (111) surfaces of the half-metal NiMnSb

Abstract

Using the full potential linearised augmented planewave method we study the electronic and magnetic properties of the (001) and (111) surfaces of the half-metallic Heusler alloy NiMnSb from first-principles. We take into account all possible surface terminations including relaxations of these surfaces. Special attention is paid to the spin-polarization at the Fermi level which governs the spin-injection from such a metal into a semiconductor. In general, these surfaces lose the half-metallic character of the bulk NiMnSb, but for the (111) surfaces this loss is more pronounced. Although structural optimization does not change these features qualitatively, specifically for the (111) surfaces relaxations can compensate much of the spin-polarization at the Fermi surface that has been lost upon formation of the surface.

18 pages, 8 figures

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• Search for half-metallic ferrimagnetism in V-based Heusler alloys Mn${}_2$VZ (Z$=$Al, Ga, In, Si, Ge, Sn)
• Half-metallic ferromagnets for magnetic tunnel junctions
• Interface properties of the NiMnSb/InP and NiMnSb/GaAs contacts
• A review of the electronic and magnetic properties of tetrahedrally bonded half-metallic ferromagnets
• Engineering the electronic, magnetic and gap-related properties of the quinternary half-metallic Heusler alloys
• Ab-initio determined electronic and magnetic properties of half-metallic NiCrSi and NiMnSi Heusler alloys; the role of interfaces and defects
• Spin-polarized ballistic conduction through correlated Au-NiMnSb-Au heterostructures
• Scanning tunneling microscopy of surfaces of half-metals: an ab-initio study on NiMnSb(001)
• Spin and current transport in the robust half-metallic magnet $c$-CoFeGe
• Role of defects and disorder in the half-metallic full-Heusler compounds