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

2020/04/07 by Santanu Saha, Simone Di Cataldo, Maximilian Amsler +23 · 2 citations
Materials Science · Mathematics · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Boron #Boron and Carbon Nanomaterials Research #Carbon fibers #Condensed matter physics #Electronic structure #Iron-based superconductors research #Materials science #Mathematics #Maxima and minima #Metastability #Molecule #Nuclear physics #Phonon #Physics #Quantum mechanics #Rare-earth and actinide compounds #Superconductivity #Thermodynamics #Work (physics) #cond-mat.supr-con

paper · pdf · doi:10.1103/physrevb.102.024519

published as Phys. Rev. B 102, 024519 (2020) · 16 pages, 21 figures, 1 table

arxiv created 2020/04/07 · openalex publication_date 2020/07/23 · arxiv updated 2020/07/29 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06

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.

Citations

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Cited by

• Search for ambient superconductivity in the Lu-N-H system
• High-T_c Superconductivity in doped boron-carbon clathrates