Magnetic borophenes from an 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

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

Abstract

A computational methodology based on ab initio evolutionary algorithms and spin-polarized density functional theory was developed to predict two-dimensional magnetic materials. Its application to a model system borophene reveals an unexpected rich magnetism and polymorphism. A metastable borophene with nonzero thickness is an antiferromagnetic semiconductor from first-principles calculations, and can be further tuned into a half-metal by finite electron doping. In this borophene, the buckling and coupling among three atomic layers are not only responsible for magnetism, but also result in an out-of-plane negative Poisson's ratio under uniaxial tension, making it the first elemental material possessing auxetic and magnetic properties simultaneously.

Original languageEnglish
Article number205412
JournalPhysical Review B
Volume99
Issue number20
DOIs
Publication statusPublished - 10 May 2019

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