First-Principles Calculations of Structural, Electronic, Magnetic and Elastic Properties of Heusler Alloys Ru2CoZ (Z = Si, Ge and Sn)

Abstract

Structural, elastic, electronic and magnetic properties of Ru2Co[Formula: see text] ([Formula: see text], Ge and Sn) alloys are investigated by using potentially linearized augmented plane-wave method based on the framework of spin density functional theory. The exchange correlation potential is treated by the generalized gradient approximation of Perdew, Burke and Ernzerhof (GGA-PBE) and the modified Becke–Johnson potential mBJ-GGA-PBE form. The calculated lattice parameters, local magnetic moment and heat of formation have been calculated. The elastic constants, [Formula: see text], and other polycrystalline elastic moduli have been predicted, and the mechanical stabilities of these alloys have been theoretically confirmed. To our knowledge, the elastic constants have not yet been measured or calculated; hence, our results serve as a prediction for future study. Also, we presented results of the band structure and density of states. The electronic structure in the ferromagnetic configuration shows metallic character and that there is an exchange splitting between spin-up and spin-down bands of Ru 4d and Co3d states.