Magnetic and electronic structural properties of the GdGa7N8 cluster

Yanbian Fang; Bofan Zhou; Yan Huang; Yijie Zeng; Aijiang Lu; Chunrui Wang; Binhe Wu; Xiaofeng Xu; Huaizhong Xing

doi:10.1117/12.2053221

16 December 2013 Magnetic and electronic structural properties of the GdGa₇N₈ cluster

Yanbian Fang, Bofan Zhou, Yan Huang, Yijie Zeng, Aijiang Lu, Chunrui Wang, Binhe Wu, Xiaofeng Xu, Huaizhong Xing

Proceedings Volume 9068, Eighth International Conference on Thin Film Physics and Applications; 90680E (2013) https://doi.org/10.1117/12.2053221
Event: Eighth International Conference on Thin Film Physics and Applications (TFPA13), 2013, Shanghai, China

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.

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Yanbian Fang, Bofan Zhou, Yan Huang, Yijie Zeng, Aijiang Lu, Chunrui Wang, Binhe Wu, Xiaofeng Xu, and Huaizhong Xing "Magnetic and electronic structural properties of the GdGa₇N₈ cluster", Proc. SPIE 9068, Eighth International Conference on Thin Film Physics and Applications, 90680E (16 December 2013); https://doi.org/10.1117/12.2053221

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