Studying the Structural, Electronic, and Magnetic Properties of Co2CrGa1 − xAlx Full Heusler Alloys Through Density Functional Theory and Monte Carlo Simulation

Abstract

Monte Carlo (MC) simulation and density functional theory (DFT) were employed to investigate the structural, mechanical, thermomagnetic, and electronic properties of the Co₂CrGa_1−xAl_x (x = 0, 0.25, 0.50, 0.75, and 1.0) full Heusler alloys. Both the pristine and doped configurations demonstrate the L2₁ prototype, and there is an observable decrease in the lattice parameter as the Al concentration rises. Electronic analysis was performed in Wien2k using the Perdew–Burke–Ernzerhof of generalized gradient approximation (GGA-PBE), the modified Becke–Johnson GGA (mBJ-GGA), and the PBEsol functional, which revealed a band gap in the spin-down states of both structures by studying the band structure and density of states. The phonon dispersion relation was studied to ensure the stability of the alloy. The magnetic moments in pristine configurations closely resemble those in doped structures, with minimal changes in exchange interaction parameters. The obtained Curie temperature, determined through the MC method, falls within the range of 321–500 K. Finally, studying the magnetic properties of the Heusler alloys can contribute to advancements in spintronics and other magnetic applications.