Multiply twinned morphologies of FePt and CoPt nanoparticles

Based on large-scale density functional theory calculations we provide a systematic overview of the size dependence of the energetic order and magnetic properties of various morphologies of FePt and CoPt clusters with diameters of up to 2.5 nm. For FePt, ordered multiply twinned icosahedra and decahedra are more favorable than the L1(0) phase throughout the investigated size range. For CoPt, segregated morphologies predominate with considerably increased energy differences to the L1(0) structure. The compositional trends are traced back to differences between the morphologies in the partial electronic density of states associated with the 3d element.