Perpendicular magnetocrystalline anisotropy energy (MAE) of 111-surface slab of Fe2CoAl

Abstract

Wehave analyzed the surface stability of different orientations(111, 001, 011) of Fe2CoAl (FCA) slabs. Among all the slabs, the orientation with 111-surface is found to be most stable with minimum energy. The surface electronic and magnetic properties along with the atomic orbital resolved magnetocrystalline anisotropy energy (MAE) has been performed by using first principles density functional theory (DFT).We have reported the surface metallicity with dispersed electronic bands around the fermi energy (EF) in all the three terminals Fe/Co/Al. This may be the result of translational broken symmetry in which metallic bonds are broken with the release of free conducting electrons on the surface.Wehave observed the presence of both the in-planeMAEand the out-planeMAE characterized by the distribution of totalMAEover an atomic sites for each Al-, Co- and Fe-terminal. The totalMAEfavors in-plane magnetization in case of antiferromagnetic configured Al-terminal (MAE=0.034 meV) and Fe-terminal (0.68 meV) whereas out-plane totalMAEis observed in ferromagnetic configured Co-terminal.