A Comprehensive Computational Study: Exploring structural, mechanical, electronic, magnetic, and thermomagnetic properties of Co2 VA 1-x B x (where A= As, Ge, and B= Al) Heusler alloys

This study used first-principles calculations within the generalized gradient approximation (GGA) via a plane wave pseudopotential scheme to extensively study the structural, mechanical, electronic, magnetic, and thermomagnetic properties of \(\:{\text{C}\text{o}}_{2}\)VA _1-x B _x (where A, B = Al, As, and Ge) Heusler alloys at their optimized lattice constants. The band gaps, calculated using modified Becke-Johnson (mBJ) potential, are approximately 1.19, 0.67, and 0.89 eV for \(\:{\text{C}\text{o}}_{2}\)VAs, \(\:{\text{C}\text{o}}_{2}\)VAl, and \(\:{\text{C}\text{o}}_{2}\)VGe, respectively. Calculations reaffirmed the stable electronic and magnetic states for the alloys to be half-metallic ferromagnetic (HMF) states. The doped structures display band gaps and lattice parameters that are primarily intermediate to those of the pure compounds. In addition, the research highlights the strategic application of atomic substitution as a useful method to control significant properties of Heusler alloys. The capability to tune band gaps, magnetic moments, and Curie temperatures with atomic substitution is a viable means to tailor the alloys to desired applications in advanced functional devices.