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Proceedings Paper

Magnetic and electronic structural properties of the GdGa7N8 cluster
Author(s): Yanbian Fang; Bofan Zhou; Yan Huang; Yijie Zeng; Aijiang Lu; Chunrui Wang; Binhe Wu; Xiaofeng Xu; Huaizhong Xing
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Paper Abstract

Geometric optimizations and calculations of GdGa7N8 cluster were performed by a DMoL program using spin-polarized density functional theory (DFT). The binding energy, HOMO-LUMO gap, Mulliken charge and bonding characteristics were computed and analyzed. It is found that the Gadolinium substituting the Gallium would make the bonds between itself and neighboring atoms longer than that of the undoped cluster. The magnetic moment of GdGa7N8 was found to be 7 μB. And most of the magnetic moment was focused on the Gd atom owing to its half-filled 4f-shell.

Paper Details

Date Published: 16 December 2013
PDF: 4 pages
Proc. SPIE 9068, Eighth International Conference on Thin Film Physics and Applications, 90680E (16 December 2013); doi: 10.1117/12.2053221
Show Author Affiliations
Yanbian Fang, Donghua Univ. (China)
Bofan Zhou, Lanzhou Univ. (China)
Yan Huang, Shanghai Institute of Technical Physics (China)
Yijie Zeng, Donghua Univ. (China)
Aijiang Lu, Donghua Univ. (China)
Chunrui Wang, Donghua Univ. (China)
Binhe Wu, Donghua Univ. (China)
Xiaofeng Xu, Donghua Univ. (China)
Huaizhong Xing, Donghua Univ. (China)

Published in SPIE Proceedings Vol. 9068:
Eighth International Conference on Thin Film Physics and Applications
Junhao Chu; Chunrui Wang, Editor(s)

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