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New Superconducting and Semiconducting Fe-B Compounds Predicted with an Ab Initio Evolutionary Search

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.

preprint2011arXivOpen access
A. N. KolmogorovS. ShahE. R. MargineA. F. BialonT. HammerschmidtR. Drautz
cond-mat.mtrl-sci
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Open access6 authors1 topic
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A. N. KolmogorovS. ShahE. R. MargineA. F. BialonT. HammerschmidtR. Drautz

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