Electronic structure and magnetic anisotropy of Co2MnAl (100), (110), and (111) surfaces

Abstract Using the plane-wave pseudopotential method within the framework of density functional theory, Co 2 MnAl (100), (110), and (111) surfaces with different atomic terminations have been studied in the context of some key spintronics properties, viz. , surface energy, half-metallicity, magnetization, and magnetic anisotropy. The present study reveals that the MnAl-(100), Co–Al-(111), and Al-(111) surfaces exhibit negative surface energies over a wide range of chemical potentials, indicating their strong structural stability. The MnAl-(100), CoCoMnAl-(110), and Co–Mn-(111) surfaces maintain the nearly half-metallic nature like the bulk-Co 2 MnAl, while this nearly half-metallic nature is even improved for the Al-(111) surface. In contrast, the rest of the considered surfaces –CoCo-(100), Co-Al-(111) and Mn-(111) surfaces—display the strong metallic nature. Magnetization is enhanced for most surface configurations, except for Al-(111), where it decreases due to reduced moments of the exterior atoms. Regarding magnetic anisotropy, only the MnAl-(100) and Co–Mn-(111) surfaces exhibit the positive magneto-crystalline anisotropy of ∼0.23 and ∼0.33 mJ m −2 , respectively. All these findings suggest that the Co–Mn-(111) and MnAl-(100) surfaces are quite appealing for spintronics applications while considering the structural stability, electronic properties, and magnetic anisotropy.