Structural, Electronic and Magnetic Properties of NaKZ (Z = N, P, As, and Sb) Half-Heusler Compounds: a First-Principles study

Original Paper


The electronic and magnetic properties of the half-Heusler compounds of NaKZ (Z = N, P, As, and Sb) are investigated on the basis of density functional theory. The spin-polarized calculations indicate that these materials are half-metallic ferromagnets with an integer magnetic moment of 1 μ B at their equilibrium lattice constants. The mechanism that leads to half-metallicity in these materials is also investigated. It is found that these compounds are half-metallic ferromagnets on a wide range of lattice constants, and as a result, they could be used in the spintronic devices that contain heterojunctions of half-metal/semiconductors. The Curie temperatures of NaKN, NaKP, NaKAs, and NaKSb are estimated to be 526.3, 494.7, 475.9, and 358.1 K in the mean field approximation, respectively.


Half-metallic ferromagnets Half-Heusler alloys Electronic structure Magnetic properties Density functional theory 


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Copyright information

© Springer Science+Business Media New York 2016

Authors and Affiliations

  • Maryam Safavi
    • 1
  • Mahmood Moradi
    • 1
    • 2
  • Mohammad Rostami
    • 1
  1. 1.Physics Department, College of SciencesShiraz UniversityShirazIran
  2. 2.Institute of NanotechnologyShiraz UniversityShirazIran

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