超导电性
从头算
材料科学
凝聚态物理
从头算量子化学方法
物理
量子力学
分子
作者
Aleksey N. Kolmogorov,Sheena Shah,Elena R. Margine,Arthur Bialon,Thomas Hammerschmidt,Ralf Drautz
标识
DOI:10.1103/physrevlett.105.217003
摘要
New candidate ground states at 1:4, 1:2, and 1:1 compositions are identified in the well-known Fe-B system via a combination of ab initio high-throughput and evolutionary searches. We show that the proposed oP12-FeB2 stabilizes by a break up of 2D boron layers into 1D chains while oP10-FeB4 stabilizes by a distortion of a 3D boron network. The uniqueness of these configurations gives rise to a set of remarkable properties: oP12-FeB2 is expected to be the first semiconducting metal diboride and oP10-FeB4 is shown to have the potential for phonon-mediated superconductivity with a Tc of 15-20 K.
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