Abstract
The spin-orbital coupling (SOC) effect and magnetic anisotropy energy (MAE) of 13-atom Fe-Pt, Co-Pt and Ni-Pt clusters were investigated by density functional theory. The result shows that the Fe-Pt system has a higher MAE than Co-Pt and Ni-Pt. In the Fe8Pt5 cluster, the main contribution of MAE comes from SOC interaction between d orbitals around the Fermi level in Pt atoms. The giant positive MAE is mainly due to the SOC interaction between the majority spin states of and orbitals.
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