Physical Review B
American Physical Society
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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.
Crystal structure; Elastic modulus; Electronic structure; Machine learning; Magnetic order; Poisson ratio; Spin polarization; 2-dimensional systems
Biological and Chemical Physics | Physics
Oganov, A. R.,
Magnetic Borophenes from an Evolutionary Search.
Physical Review B, 99(20),
American Physical Society.