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We report first-principles investigations of magnetocrystalline anisotropyenergy (MCAE) oscillations as a function of capping layer thickness in Heusleralloy Co\textsubscript{2}FeAl/Ta heterostructures. Substantial oscillation isobserved in FeAl-interface structure. According to $k$-space andband-decomposed charge density analyses, this oscillation is mainly attributedto the Fermi-energy-vicinal quantum well states (QWS) which are confinedbetween Co\textsubscript{2}FeAl/Ta interface and Ta/vacuum surface. The smalleroscillation magnitude in the Co-interface structure can be explained by thesmooth potential transition at the interface. These findings clarify that MCAEin Co\textsubscript{2}FeAl/Ta is not a local property of the interface and thatthe quantum well effect plays a dominant role in MCAE oscillations of theheterostructures. This work presents the possibility of tuning MCAE by QWS incapping layers, and paves the way for artificially controlling magneticanisotropy energy in magnetic tunnel junctions.

First-principles investigation of magnetocrystalline anisotropy oscillations in Co$_{2}$FeAl/Ta heterostructures