Atomistic Modelling and Simulation (AMS)
New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search
A. N. Kolmogorov, S. Shah, E. R. Margine, A. Bialon, T. Hammerschmidt, R. Drautz.
Physical Review Letters, 105, 217003, (2010)
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.