Effect of Disorder on Electronic, Magnetic, and Optical Properties of Co2CrZ Heusler Alloys (Z = Al, Ga, Si, Ge)

Abstract

This paper presents the effect of disorder on electronic, magnetic, and optical properties of Co2CrZ (Z = Al, Si, Ga, Ge) Heusler alloy using density functional theory. Binary mixing is the most common form of atomic disorder in these compounds. We have considered three types of disorders: DO 3, A2, and B2 disorder which corresponds to X-Y, X-Z, and Y-Z mixing, respectively. After structural optimization, we found that A2 disorder has high formation energy and is most unlikely to occur. The half-metallic nature of the alloy is destroyed in the presence of DO 3 and A2 disorder. The destruction of half-metallicity is due to reconstruction of energy states. B2 disorder retains the half-metallic nature of the alloy but spin-polarization value is reduced slightly as compared to the ordered alloy. In addition, the optical properties such as dielectric function, refractive index, absorption spectra, optical conductivity, reflectivity, and energy loss function of these alloys have also been investigated.