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

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Abstract

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.

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Authors and Affiliations

  1. Physics Department, College of Sciences, Shiraz University, Shiraz, 71946-84795, Iran

    Maryam Safavi, Mahmood Moradi & Mohammad Rostami

  2. Institute of Nanotechnology, Shiraz University, Shiraz, 71454, Iran

    Mahmood Moradi

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  1. Maryam Safavi
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Correspondence to Mahmood Moradi.

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Safavi, M., Moradi, M. & Rostami, M. Structural, Electronic and Magnetic Properties of NaKZ (Z = N, P, As, and Sb) Half-Heusler Compounds: a First-Principles study. J Supercond Nov Magn 30, 989–997 (2017). https://doi.org/10.1007/s10948-016-3865-8

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