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We study interfacial magnetocrystalline anisotropies in variousFe/semiconductor heterostructures by means of first-principles calculations. Wefind that many of those systems show perpendicular magnetic anisotropy (PMA)with a positive value of the interfacial anisotropy constant $K_{\rm i}$. Inparticular, the Fe/CuInSe$_2$ interface has a large $K_{\rm i}$ of $\sim2.3\,{\rm mJ/m^2}$, which is about 1.6 times larger than that of Fe/MgO knownas a typical system with relatively large PMA. We also find that the values of$K_{\rm i}$ in almost all the systems studied in this work follow thewell-known Bruno's relation, which indicates that minority-spin states aroundthe Fermi level provide dominant contributions to the interfacialmagnetocrystalline anisotropies. Detailed analyses of the local density ofstates and wave-vector-resolved anisotropy energy clarify that the large$K_{\rm i}$ in Fe/CuInSe$_2$ is attributed to the preferable $3d$-orbitalconfigurations around the Fermi level in the minority-spin states of theinterfacial Fe atoms. Moreover, we have shown that the locations of interfacialSe atoms are the key for such orbital configurations of the interfacial Featoms.

Giant interfacial perpendicular magnetic anisotropy in Fe/CuIn$_{1-x}$Ga$_x$Se$_2$ beyond Fe/MgO