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

Abstract

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 $K_{\mathrm{i}}$. In particular, the Fe/CuInSe${}_2$ interface has a large $K_{\mathrm{i}}$ of $\sim 2.3mJ/{\mathrm{m}}^2$, 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 $K_{\mathrm{i}}$ 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 $K_{\mathrm{i}}$ in Fe/CuInSe${}_2$ 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.

arXiv comment8 pages, 8 figures, 1 table

References in corpus (6)

• First-principles investigation of the very large Perpendicular Magnetic Anisotropy at Fe|MgO Interfaces
• Analysis of anisotropy crossover due to oxygen in Pt/Co/MOx trilayer
• Anatomy of perpendicular magnetic anisotropy in Fe/MgO magnetic tunnel junctions: First principles insight
• MgO barrier-perpendicular magnetic tunnel junctions with CoFe/Pd multilayers and ferromagnetic insertion layers
• Possible origin of nonlinear magnetic anisotropy variation in electric field effect in a double interface system
• First-principles study on magnetic tunneling junctions with semiconducting CuInSe${}_2$ and CuGaSe${}_2$ barriers

Cited by in corpus (4)

• QuantumATK: An integrated platform of electronic and atomic-scale modelling tools
• Perpendicular magnetic anisotropy at the Fe/MgAl${}_2$O${}_4$ interface: Comparative first-principles study with Fe/MgO
• Role of exchange splitting and ligand field splitting in tuning the magnetic anisotropy of an individual iridium atom on TaS2 substrate
• Theoretical study on magnetic tunneling junctions with semiconductor barriers CuInSe${}_2$ and CuGaSe${}_2$ including a detailed analysis of band-resolved transmittances