Electronic, magnetic, and optical properties of ferrimagnet Heusler alloys Zr2VX (X=Al, Ga, and In)

We present a comprehensive study of the half-metallic, spin-gapless, and optical properties of Zr2VX (X = Al, Ga, and In) Heusler alloys using density functional theory (DFT). Our estimation of the band gap shows different results from those in the literature and predicts that Zr2VAl and Zr2VGa are half-metallic ferrimagnets. The electronic structure of Zr2VIn is a spin-gapless ferrimagnet that is also different from the reported one in the literature. Zr2VAl has the largest positive value of the dielectric constant and, therefore, exhibits the highest optical properties in the visible range. This is attributed to the noticeable presence of the density of states at Fermi energy in the spin minority channel of this material. Calculated optical conductivity suggests these alloys readily absorb light in the infrared-visible spectrum. Our results suggest that Zr2VX alloys are promising materials for various applications, including spintronics and optoelectronics.