Computational investigation of CrFeZ [Z = Si, Sn and Ge] half-Heusler compounds ferromagnets

Abstract

The structural, electronic, magnetic and mechanical properties of the ternary CrFeZ half-Heusler compounds (with Z = Si, Sn, Ge) have been determined ab initio using a full-potential linearized muffin tin orbital approach. Equilibrium properties such as lattice constant, bulk modulus and its pressure derivative are calculated. Spin-orbit interaction effect in the electronic structure and Fermi levels are revealed. The majority-spin electrons are found to be metallic in nature, while the minority-spin electrons are found to be semiconducting electronic band-structure. It is shown that calculated band structures, density of states, magnetic moments, and elastic constants of these alloys agree well with available with theoretical and experimental data. In addition, the investigated compounds are found to be mechanical stable. Our findings predict new properties, as-yet unreported elastic parameters in the C1b structure, and thus may be realized under ideal experimental circumstances, which make them potential candidates for future spintronic applications.