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, and Hui-Tian Wang
Phys. Rev. B 99, 205412 – Published 10 May 2019

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.

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  • Received 5 September 2018
  • Revised 23 April 2019

DOI:https://doi.org/10.1103/PhysRevB.99.205412

©2019 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Meng-Hong Zhu1,*, Xiao-Ji Weng1,*, Guoying Gao2, Shuai Dong3, Ling-Fang Lin3, Wei-Hua Wang4, Qiang Zhu5, Artem R. Oganov6,7,8, Xiao Dong1,†, Yongjun Tian2, Xiang-Feng Zhou1,2,‡, and Hui-Tian Wang1,9

  • 1Key Laboratory of Weak-Light Nonlinear Photonics and School of Physics, Nankai University, Tianjin 300071, China
  • 2Center for High Pressure Science, State Key Laboratory of Metastable Materials Science and Technology, School of Science, Yanshan University, Qinhuangdao 066004, China
  • 3School of Physics, Southeast University, Nanjing 211189, China
  • 4Department of Electronic Science and Engineering, Tianjin Key Laboratory of Photo-Electronic Thin Film Device and Technology, Nankai University, Tianjin 300071, China
  • 5Department of Physics and Astronomy, High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, USA
  • 6Skolkovo Institute of Science and Technology, 3 Nobel Street, Moscow 143026, Russia
  • 7Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region 141700, Russia
  • 8International Center for Materials Discovery, Northwestern Polytechnical University, Xi'an 710072, China
  • 9National Laboratory of Solid State Microstructures and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China

  • *These coauthors contributed equally to this work.
  • xiao.dong@nankai.edu.cn
  • xfzhou@nankai.edu.cn; zxf888@163.com

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Issue

Vol. 99, Iss. 20 — 15 May 2019

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