Abstract
DFT based structural optimizations and cohesive energies of novel Co-based Heusler compounds confirm the stability of these alloys in L21 phase (Cu2MnAl prototype). Later, the equilibrium lattice constants are predicted. While defining the electronic structure, the modified Beckhe Johnson scheme for exchange correlations predicted more efficient results than the generalized gradient approximation and onsite Hubbard approximation. Calculated band structure and densities of states together with spin magnetic moments designate the half-metallic character of these alloys. The elastic constants are calculated to define the mechanical stability and ductile nature of these alloys. The ferromagnetic spin moments amount to an integral value of 3μB for each system with a maximum contribution from transition metal cobalt atom. Present study opens a way out for the potential application of these alloys as spintronic materials.
Generalization of DOS for Co2TaSi and Co2TaGe around Fermi level using different approximations featuring with Electronic Charge densities in Fm-3m space group. [Display omitted]