Electronic, Magnetic, and Elastic Properties for Cr2FeZ (Z = Sb, As) Heusler Alloys: A First Principle Study

In this study, the electronic structures and magnetic and elastic properties of Cr ₂ FeZ (Z = Sb, As) Heusler alloys were investigated through density functional theory calculations, which uses the generalized gradient approximation for the exchange-correlation functional included in the CASTEP software package. The results revealed that the Cr ₂ FeSb and Cr ₂ FeAs alloys successfully formed stable Hg ₂ CuTi-type structures at finite temperatures. The ground-state properties of the stable structures were calculated, including lattice parameters, magnetic moments, and bulk moduli. The Cr ₂ FeSb and Cr ₂ FeAs alloys exhibited nearly half-metallic properties and high spin-polarization levels and thus can be used as half-metal/ferromagnetic metal (HM-FM) materials.