Magnetic borophenes from an evolutionary search

Article

关键词: CRYSTAL-STRUCTURE;    FERROMAGNETISM;    NANOSHEETS;    CLUSTER;    SODIUM;    MOTIF;   

DOI  :  10.1103/PhysRevB.99.205412

来源: SCIE

【 摘 要 】

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.

【 授权许可】

Free