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Indexed by:期刊论文

Date of Publication:2016-05-01

Journal:JOURNAL OF CLUSTER SCIENCE

Included Journals:SCIE、Scopus

Volume:27

Issue:3,SI

Page Number:935-946

ISSN No.:1040-7278

Key Words:Magnetic clusters; Magnetic anisotropy; Spin-orbit coupling

Abstract:We employ a noncollinear implementation of density functional theory (DFT) including spin-orbit coupling (SOC) interaction to calculate the magnetic properties of Ir-n (n = 2-5) clusters. The impact of the magnetic anisotropy on the geometric structures and magnetic properties has been analyzed. SOC leads to formation of large orbital moment and a mixing of different spin states, but does not affect the relative stability of different structural isomers for a given cluster. In order to measure the SOC effect, we further define the spin-orbit energy (E-so) and compute the exact values. Magnetic anisotropy energies (MAEs) obtained from DFT calculations are further supported by the results of torque approach. We find that MAEs of Ir-2 and Ir-3 in ground state configurations are 40.6 and 28.5 meV respectively, while the MAE decreases to 9 meV for Ir-4. For Ir-5, MAE for its ground state structure increases to 38.3 meV.