Site preferences of Fe2CoAl Heusler alloy: A first-principles DFT study

In this report, Fe2CoAl Heusler alloy is selected as a target to study site-preferences of atoms by first-principles calculations using WIEN2k code. It has been observed that Fe2CoAl (FCA) Alloy tend to form XA-I type structure (Hg2CuTi-type) which is more energetically favorable and also much stable compared to XA-II and XA-III type structures. Further, we observed that the total magnetic moment Mt (μB/f.u.) shows a strong dependence on site preferences of Co in all available Wyckoff sites. However, this compound does not show a half-metallic character but a metallic behavior has been observed for both spin direction at Fermi level EF, still, it can be used as the spin-polarized material for spintronics application.