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A simple descriptor for magnetic classification of 2D MXene materials

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成果类型:
期刊论文
作者:
Song, Yi-Yan;Wu, Xu-Cai;Li, Shu-Zong;Sun, Qingde;Zhang, Wei-Bing
通讯作者:
Zhang, Wei-Bing(zhangwb@csust.edu.cn)
作者机构:
[Song, Yi-Yan; Wu, Xu-Cai; Li, Shu-Zong; Sun, Qingde; Zhang, Wei-Bing] Hunan Provincial Key Laboratory of Flexible Electronic Materials Genome Engineering, School of Physics and Electronic Sciences, Changsha University of Science and Technology, Changsha
410114, China
[Song, Yi-Yan; Wu, Xu-Cai; Li, Shu-Zong; Sun, Qingde; Zhang, Wei-Bing] 410114, China
通讯机构:
[Wei-Bing Zhang] H
Hunan Provincial Key Laboratory of Flexible Electronic Materials Genome Engineering, School of Physics and Electronic Sciences, Changsha University of Science and Technology , Changsha 410114, People’s Republic of China
语种:
英文
期刊:
AIP Advances
ISSN:
2158-3226
年:
2022
卷:
12
期:
7
页码:
075106
基金类别:
This work was supported by the National Natural Science Foundation of China (Grant No. 11874092), the Fok Ying-Tong Education Foundation, China (Grant No. 161005), and the Natural Science Foundation for Distinguished Young Scholars of Hunan Province (Grant No. 2021JJ10039).
机构署名:
本校为第一且通讯机构
院系归属:
物理与电子科学学院
摘要:
Classification of the magnetic state is an essential step to investigate two-dimensional magnetic materials. Combining high-throughput calculations and machine-learning methods, we have classified the magnetic states of 23 825 MXenes in the aNANt database. A simple descriptor, obtained by averaging the product of the element feature, connectivity, and Coulomb matrix, was found to improve the performance of the machine-learning models. Using this descriptor on 4153 data produced using first-principles calculations, predictive machine-learning mo...

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