Journal
PHYSICAL REVIEW LETTERS
Volume 105, Issue 21, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.105.217003
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Funding
- EPSRC
- Oxford Supercomputing Centre
- ThyssenKrupp AG
- Bayer MaterialScience AG
- Salzgitter Mannesmann Forschung GmbH
- Robert Bosch GmbH
- Benteler Stahl/Rohr GmbH
- Bayer Technology Services GmbH
- state of North-Rhine Westphalia
- EU
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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 T-c of 15-20 K.
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