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

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.