title: New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search.
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 T(c) of 15-20 K.
authors.affiliation: Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom.
authors.forename: A N
authors.initials: AN
authors.lastname: Kolmogorov
authors.forename: S
authors.initials: S
authors.lastname: Shah
authors.forename: E R
authors.initials: ER
authors.lastname: Margine
authors.forename: A F
authors.initials: AF
authors.lastname: Bialon
authors.forename: T
authors.initials: T
authors.lastname: Hammerschmidt
authors.forename: R
authors.initials: R
authors.lastname: Drautz