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Structural and magnetic properties of half-heusler alloys NiCrZ (Z = Si, P, Ge, As, Te): First principle study

We present a first principle study of new class of high-$T_c$ half-heusler ferromagnets NiCrZ (Z = Si, P, Ge, As, Te). The structure and magnetic properties are investigated through the calculation of the electronic structure, equilibrium lattice constant, magnetic exchange interaction $J_{ij}$ and Curie temperature $T_c$. The role of $sp$-elements and the influence of lattice expansion/compression are also studied. In alloys having 20 valence electrons, a pseudo-gap of the majority band can be formed at Fermi level. Otherwise, the half-metallicity and ferromagnetism at temperatures much higher than room temperature are found to be stable in a wide range of lattice expansion. Based on these results, NiCrZ can be expected to be promising materials for spintronics.