Document Type

Article

Publication Date

5-10-2019

Publication Title

Physical Review B

Publisher

American Physical Society

Volume

99

Issue

20

First page number:

1

Last page number:

7

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.

Keywords

Crystal structure; Elastic modulus; Electronic structure; Machine learning; Magnetic order; Poisson ratio; Spin polarization; 2-dimensional systems

Disciplines

Biological and Chemical Physics | Physics

File Format

pdf

File Size

3.253 KB

Language

English

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