Prospect of high-temperature superconductivity in layered metal borocarbides

Abstract

Delithiation of the known layered LiBC compound was predicted to induce conventional superconductivity at liquid nitrogen temperatures but extensive experimental work over the past two decades has detected no signs of the expected superconducting transition. Using a combination of first-principles stability analysis and anisotropic Migdal-Eliashberg formalism, we have investigated possible Li${}_x$BC morphologies and established what particular transformations of the planar honeycomb BC layers are detrimental to the material's superconductivity. We propose that Li${}_x$BC reintercalation with select alkali and alkaline earth metals could lead to synthesis of otherwise inaccessible metastable Li${}_x$M${}_y$BC superconductors with critical temperatures ($T_c$) up to 73 K. The large-scale exploration of metal borocarbides has revealed that NaBC and Li${}_{1/2}$Na${}_y$BC layered phases are likely true ground states at low temperatures. The findings indicate that this compositional space may host overlooked synthesizable compounds with potential to break the $T_c$ record for conventional superconductivity in ambient-pressure materials.

15 pages, 10 figures

References in corpus (13)

• What superconducts in sulfur hydrides under pressure, and why
• New Superconducting and Semiconducting Fe-B Compounds Predicted with an Ab Initio Evolutionary Search
• Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r${}^2$SCAN+rVV10
• Theoretical study of metal borides stability
• Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB2
• Conventional high-temperature superconductivity in metallic, covalently bonded, binary-guest C-B clathrates
• Thermodynamic Evidence of Proximity to a Kitaev Spin-Liquid in Ag${}_3$LiIr${}_2$O${}_6$
• MAISE: Construction of neural network interatomic models and evolutionary structure optimization
• Strong coupling superconductivity in trilayer film LiB${}_2$C${}_2$
• First-principles prediction of superconductivity in MgB${}_3$C${}_3$
• $Abinitio$ study of Li-Mg-B superconductors
• Thermodynamic stability of Li-B-C compounds from first principles
• Machine learning search for stable binary Sn alloys with Na, Ca, Cu, Pd, and Ag

Cited by in corpus (8)

• The Wannier Function Software Ecosystem for Materials Simulations
• Stability-superconductivity map for compressed Na-intercalated graphite
• First-principles design of ambient-pressure Mg${}_x$B${}_2$C${}_2$ and Na${}_x$BC superconductors
• The Impact of Ionic Anharmonicity on Superconductivity in Metal-Stuffed B-C Clathrates
• Electron-phonon vertex correction effect in superconducting H3S
• HTSC-2025: A Benchmark Dataset of Ambient-Pressure High-Temperature Superconductors for AI-Driven Critical Temperature Prediction
• First-Principles Calculation of Superconducting $T_c$ in Superhard B-C-N Metals
• High-$T_{\mathrm{c}}$ Ag${}_x$BC and Cu${}_x$BC superconductors accessible via topochemical reactions