New Superconducting and Semiconducting Fe-B Compounds Predicted with an Ab Initio Evolutionary Search
A. N. Kolmogorov, S. Shah, E. R. Margine, A. F. Bialon, T. Hammerschmidt, R. Drautz
DOI 10.1103/PhysRevLett.105.217003 · Physical Review Letters
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Abstract
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.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| FeB4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 17.5 | Pressure not reported | unknown |
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 39 | Pressure not reported | unknown |
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