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The physical properties of Fe2CoAl (FCA) Heusler alloy are systematicallyinvestigated using the first-principles calculations within generalizedgradient approximation (GGA) and GGA+U. The influence of atomic ordering withrespect to the Wyckoff sites on the phase stability, magnetism and halfmetallicity in both the conventional L21 and XA phases of FCA is focused inthis study. Various possible hypothetical structures viz., L21, XA-I, and XA-IIare prepared by altering atomic occupancies at their Wyckoff sites. At first,we have determined the stable phase of FCA considering various non-magnetic (orparamagnetic), ferromagnetic (FM) and antiferromagnetic (AFM) configurations.Out of these, the ferromagnetic (FM) XA-I structure is found to beenergetically most stable. The total magnetic moments per cell are not inagreement with the Slater-Pauling (SP) rule in any phases; therefore, thehalf-metallicity is not observed in any configurations. However, FM orderedXA-I type FCA shows 78% spin polarization at EF. Interestingly, the results ofXA-I type FCA are closely matched with the experimental results.

Competition of L21 and XA Ordering in Fe2CoAl Heusler Alloy: A First-Principles Study