2005/02/24 by Marjana Ležaić, M Lezaic, I. Galanakis +5 · 3 citations
Materials Science · Physics and Astronomy · #Heusler alloys: electronic and magnetic properties #Magnetic and transport properties of perovskites and related materials #Magnetic properties of thin films #cond-mat.mtrl-sci
paper · pdf · doi:10.1088/0953-8984/17/21/008
published as Journal of Physics: Condensed Matter 17, 3121 (2005) · 18 pages, 8 figures
arxiv created 2005/02/24 · openalex publication_date 2005/05/13 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
Using the full potential linearized augmented plane-wave 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.