High-temperature conventional superconductivity in the boron-carbon system: Material trends

Abstract

In this paper, we probe the possibility of high-temperature conventional superconductivity in the boron-carbon system, using ab initio screening. A database of 320 metastable structures with fixed composition ($50%/50%$) is generated with the minima hopping method, and characterized with electronic and vibrational descriptors. Full electron-phonon calculations on 16 representative structures allow us to identify general trends in ${T}_{c}$ across and within the four families in the energy landscape, and to construct an approximate ${T}_{c}$ predictor, based on transparently interpretable and easily computable electronic and vibrational descriptors. Based on these, we estimate that around $10%$ of all metallic structures should exhibit ${T}_{c}$'s above 30 K. This paper is a first step toward ab initio design of new high-${T}_{c}$ superconductors.