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

TL;DR

This study uses first-principles calculations to explore the structural and magnetic properties of NiCrZ half-Heusler alloys, revealing their potential as high-temperature spintronic materials due to stable half-metallicity and ferromagnetism.

Contribution

It provides new insights into the electronic structure, magnetic interactions, and Curie temperatures of NiCrZ alloys, highlighting their suitability for spintronics applications.

Findings

Half-metallicity and ferromagnetism are stable over a wide range of lattice expansions.

Alloys with 20 valence electrons exhibit a majority band pseudo-gap at the Fermi level.

NiCrZ alloys are promising candidates for high-temperature spintronic devices.

Abstract

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.