Abstract
The effects on electronic structure properties by Co substitution in Fe2VAl Heusler alloy have been determined by means of first principle calculations using generalized gradient approximation and calculated equilibrium lattice constants and magnetic moments for the series Fe2−xCoxVAl. The value of formation energy is minimized at the Fe (A, C) sites when Co substitutes at Fe, V and Al sites. The semi metallic behavior of Fe2VAl fades, while spin polarization is induced on Fe replaced by Co atom due to the influence of valence electrons of Co at the Fermi level. An enhancement of the total magnetic moment on increase in the Co content is observed due to the ferromagnetic coupling of Fe and Co atoms with V atoms at the B site and hybridization between Co–Co atoms at the A/C sites.
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