Giant interfacial perpendicular magnetic anisotropy in Fe/CuIn1-xGaxSe2 beyond Fe/MgO

Article

关键词: FILM LAYERED STRUCTURES;    AUGMENTED-WAVE METHOD;    MAGNETOCRYSTALLINE ANISOTROPY;    TUNNEL-JUNCTION;    MULTILAYERS;    PD/CO;    SANDWICHES;    OXIDATION;    INPLANE;    MOMENT;   

DOI  :  10.1103/PhysRevB.96.174401

来源: SCIE

【 摘 要 】

We study interfacial magnetocrystalline anisotropies in various Fe/semiconductor heterostructures by means of first-principles calculations. We find that many of those systems show perpendicular magnetic anisotropy (PMA) with a positive value of the interfacial anisotropy constant K-i. In particular, the Fe/CuInSe2 interface has a large K-i of similar to 2.3 mJ/m(2), which is about 1.6 times larger than that of Fe/MgO known as a typical system with relatively large PMA. We also find that the values of K-i in almost all the systems studied in this work follow the well-known Bruno's relation, which indicates that minority-spin states around the Fermi level provide dominant contributions to the interfacial magnetocrystalline anisotropies. Detailed analyses of the local density of states and wave-vector-resolved anisotropy energy clarify that the large K-i in Fe/CuInSe2 is attributed to the preferable 3d-orbital configurations around the Fermi level in the minority-spin states of the interfacial Fe atoms. Moreover, we have shown that the locations of interfacial Se atoms are the key for such orbital configurations of the interfacial Fe atoms.

【 授权许可】

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