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论文类型：期刊论文

发表时间：2016-05-01

发表刊物：JOURNAL OF CLUSTER SCIENCE

收录刊物：SCIE、Scopus

卷号：27

期号：3,SI

页面范围：935-946

ISSN号：1040-7278

关键字：Magnetic clusters; Magnetic anisotropy; Spin-orbit coupling

摘要：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.