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25 April 2024

» arxiv » 1902.2617

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Magnetic borophenes from evolutionary search
Meng-Hong Zhu ; Xiao-Ji Weng ; Guoying Gao ; Shuai Dong ; Ling-Fang Lin ; Wei-Hua Wang ; Qiang Zhu ; Artem R. Oganov ; Xiao Dong ; Yongjun Tian ; Xiang-Feng Zhou ; Hui-Tian Wang ;
Date:	7 Feb 2019
Abstract:	A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materials. Its application to a model system borophene reveals an unexpected rich magnetism and polymorphism. A stable borophene with nonzero thickness was an antiferromagnetic (AFM) semiconductor from first-principles calculations, which can be further turned into a half metal by finite electron doping. In this borophene, the buckling and coupling among three atomic layers are not only responsible for the magnetism, but also result in an out-of-plane negative Poissons ratios under uniaxial tension, making it the first elemental material possessing auxetic and magnetic properties simultaneously.
Source:	arXiv, 1902.2617
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