Unveiling the potential of Cobalt based half-Heusler alloy for multi-functional advanced technological applications: Insights from DFT

Abstract

This work presents a detailed first-principles investigation of the Cobalt based half-Heusler alloy CoVAs. Structural optimizations confirm α type crystal structure with ferromagnetic phase to energetically stable. Electronic band structure and density of states (DOS) calculations affirm its half-metallic character, exhibiting a spin-polarized band gap of 1.09 eV. The magnetic moment aligns with the Slater-Pauling (SP) rule. Mechanical analysis indicates brittle and auxetic behaviour with high stiffness. Thermodynamic analysis across a range of temperatures and pressures highlights the alloy’s resilience. Optical response reveals strong absorption in the visible and ultraviolet (UV) regimes along with pronounced dielectric and plasmonic features. Electronic transport analysis yields a significantly tunable thermo-electric figure of merit (ZT). Altogether, the results establish CoVAs as a promising multi-functional material suited for advanced technological applications.