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

TL;DR

This study predicts new Fe-B compounds with potential semiconducting and superconducting properties using ab initio evolutionary searches, revealing unique structures and promising functionalities.

Contribution

It introduces novel Fe-B ground state compounds at specific compositions, identified through advanced computational methods, with potential applications in electronics and superconductivity.

Findings

oP12-FeB2 is likely the first semiconducting metal diboride.

oP10-FeB4 may exhibit phonon-mediated superconductivity with Tc of 15-20 K.

New stable Fe-B compounds with unique structural features.

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.