Nanometer size 3d-4d and 3d-5d substitutional clusters: Promising candidates for magnetic storage applications

Spin-polarized density-functional calculations including spin-orbit coupling (SOC) have been performed for FemRhn and FemPtn clusters having N = m+n, N <= 19 atoms. The spin magnetic moments, orbital magnetic moments, and the magnetic anisotropy energies have been determined. A significant enhancement of magnetic anisotropy energies is found by the substitutional nanoalloying of Fe with Rh and Pt atoms. We obtained a remarkable non-monotonous dependence of the MAE as a function of Fe content, i.e., upon going from pure Fe to pure Rh and Pt. The substitutional nanoalloying boost the magnetic anisotropy energies by creating significant cluster symmetry lowerings. (C) 2013 Elsevier B.V. All rights reserved.