Release Time:2019-03-13  Hits:

Indexed by: Journal Article

Date of Publication: 2016-05-01

Journal: JOURNAL OF CLUSTER SCIENCE

Included Journals: Scopus、SCIE

Volume: 27

Issue: 3,SI

Page Number: 935-946

ISSN: 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.