A spin-polarized analysis of the half-metallicity, mechanical, structural and optoelectronic attributes of full-Heusler XVCo2 (X = B and P) alloys

Cobalt-based Heusler alloys possess high Curie temperatures with half-metallic characteristics, which make them excellent candidates for spintronic applications. These types of Heusler alloys are perfect for the fabrication of magnetic sensors and memory-based devices. Herein, an in-depth first principles analysis of the physical attributes of XVCo2 (X = B and P) was performed. The mBJ functional was employed to treat electron-ion interaction within their crystal structures. The crystal structure of XVCo2 (X = B and P) was optimized, and relaxation parameters for both alloys were analyzed. Their ground-state energies at minimum volume were also computed. The Thomas Charpin methodology was employed to compute elastic constants for XVCo2 (X = B and P), and mechanical properties of both alloys were obtained. For both alloys, metallic behavior was recorded in spin up channels, while indirect bandgaps of 0.38 eV and 1.73 eV were calculated in spin down channels for BVCo2 and PVCo2, respectively. Both studied alloys showed 100% polarization at the Fermi level. Furthermore, their bonding character was analyzed via electron density plots. The optical characteristic obtained from a complex dielectric equation revealed higher dispersion in the visible range for BVCo2 and PVCo2, making these materials excellent candidates for spintronics and optoelectronic devices.