Abstract
Through the full potential linearized augmented plane wave (FLAPW) method, the magnetic property of a one-dimensional (1D) FePt diatomic chain has been explored. We find a ferromagnetic (FM) ground state for both free-standing and supported systems on a NiAl(110) surface. In the free-standing state, Fe and Pt atoms have magnetic moments of 3.47 and 0.74 µB, respectively. On a NiAl(110) surface, the magnetic moment of Fe becomes 2.95 µB, and there is no spin polarization in the Pt atom. In contrast, the surface Ni has an induced magnetic moment of 0.2 µB. The direction of magnetization and the strength of magnetic anisotropy energy are found to be substantially affected by the NiAl(110) surface. For instance, the magnetization aligns perpendicular to the chain axis for the free-standing state, and the calculated magnetic anisotropy energy is 18.33 meV/cell, however the magnetization direction of a supported system aligns parallel to the chain axis with an anisotropy energy of 0.568 meV/cell. Overall, we find that the magnetic anisotropy of a 1D FePt atomic chain is substantially influenced by the presence of the NiAl(110) substrate.
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