Magnetic borophenes from an evolutionary search
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 w...
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Veröffentlicht in: | Physical review. B 2019-05, Vol.99 (20), p.205412, Article 205412 |
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Hauptverfasser: | , , , , , , , , , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | 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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ISSN: | 2469-9950 2469-9969 |
DOI: | 10.1103/PhysRevB.99.205412 |