2004/09/13 by I. Galanakis, M. Lezaic, Marjana Ležaić +4
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Advanced Thermoelectric Materials and Devices #Alloy #Atomic orbital #Chemistry #Condensed matter physics #Electron #Electronic structure #Fermi level #Heusler alloys: electronic and magnetic properties #MXene and MAX Phase Materials #Materials science #Metallurgy #Optoelectronics #Physical chemistry #Physics #Polarization (electrochemistry) #Quantum mechanics #Semiconductor #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.71.214431
published as Physical Review B 71, 214431 (2005) · 9 pages, 9 figures
arxiv created 2004/09/13 · openalex publication_date 2005/06/30 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We study the electronic and magnetic properties of the interfaces between the half-metallic Heusler alloy NiMnSb and the binary semiconductors InP and GaAs using two different state-of-the-art full-potential ab initio electronic structure methods. Although in the case of most NiMnSb∕InP(001) contacts the half-metallicity is lost, it is possible to keep a high degree of spin polarization when the interface is made up by Ni and P layers. In the case of the GaAs semiconductor, the larger hybridization between the Ni\text\ensuremath-d and As\text\ensuremath-p orbitals with respect to the hybridization between the Ni\text\ensuremath-d and P\text\ensuremath-p orbitals destroys this polarization. The (111) interfaces present strong interface states, but also in this case there are few interfaces presenting a high spin polarization at the Fermi level which can reach values up to 74%.