NDLI: Magnetic Anisotropy of Small Ir$_{n}$ Clusters (n = 2

Content Provider	Springer Nature Link
Author	Liang, Xiaoqing Wu, Xue Huang, Xiaoming Su, Yan Hu, Jun Zhao, Jijun
Copyright Year	2016
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.
Starting Page	935
Ending Page	946
Page Count	12
File Format	PDF
ISSN	10407278
Journal	Journal of Cluster Science
Volume Number	27
Issue Number	3
e-ISSN	15728862
Language	English
Publisher	Springer US
Publisher Date	2016-03-09
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Magnetic clusters Magnetic anisotropy Spin–orbit coupling Catalysis Inorganic Chemistry Physical Chemistry Nanochemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry Biochemistry Condensed Matter Physics Materials Science

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1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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