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

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

2011-04-12

arxiv.org/abs/1104.2135v1

Phys. Rev. Lett. 105, 217003 (2010)

Physics

Condensed Matter

Materials Science

7 pages, 6 figures

Scientific paper

10.1103/PhysRevLett.105.217003

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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