High-$T_{\mathrm{c}}$ Ag${}_x$BC and Cu${}_x$BC superconductors accessible via topochemical reactions

Abstract

Hole-doping of covalent materials has long served as a blueprint for designing conventional high-$T_{\mathrm{c}}$ superconductors, but thermodynamic constraints severely limit the space of realizable compounds. Our ab initio results indicate that metastable Ag${}_x$BC and Cu${}_x$BC phases can be accessed via standard topochemical ion exchange reactions starting from Li${}_x$BC precursors. Unlike all known stoichiometric layered metal borocarbides, the predicted AgBC and CuBC derivatives, comprising honeycomb layers bridged by dumbbells, are metallic rather than semiconducting. Anisotropic Migdal-Eliashberg analysis reveals that the intrinsically hole-doped AgBC possesses a unique combination of electronic and vibrational features to exhibit two-gap superconductivity above 50 K.

References in corpus (36)

• Phonons and related properties of extended systems from density-functional perturbation theory
• Van der Waals density functionals applied to solids
• Maximally localized Wannier functions: Theory and applications
• Conventional superconductivity at 203 K at high pressures
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• Superconductivity at 250 K in lanthanum hydride under high pressures
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• Superconductivity of metallic boron in MgB_2
• Van der Waals bonding in layered compounds from advanced first-principles calculations
• Superconductivity of MgB2: Covalent Bonds Driven Metallic
• A Perspective on Conventional High-Temperature Superconductors at High Pressure: Methods and Materials
• Anisotropic Migdal-Eliashberg theory using Wannier functions
• FermiSurfer: Fermi-surface viewer providing multiple representation schemes
• Prediction of High Tc Superconductivity in Hole-doped LiBC
• New Superconducting and Semiconducting Fe-B Compounds Predicted with an Ab Initio Evolutionary Search
• Topotactic hydrogen in nickelate superconductors and akin infinite-layer oxides ABO2
• Intercalant-Driven Superconductivity in YbC${}_6$ and CaC${}_6$
• Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r${}^2$SCAN+rVV10
• 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
• Synthesis and search for superconductivity in LiBC
• First-principles Calculation of Superconductivity in Hole-doped LiBC: $T_c=65$ K
• Stability and superconductivity of Ca-B phases at ambient and high pressure
• Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors
• Temperature and quantum anharmonic lattice effects on stability and superconductivity in lutetium trihydride
• The Wannier Function Software Ecosystem for Materials Simulations
• $Abinitio$ study of Li-Mg-B superconductors
• Combining the advantages of superconducting MgB2 and CaC6 in one material: suggestions from first-principles calculations
• Complex pressure-temperature structural phase diagram of honeycomb iridate Cu${}_2$IrO${}_3$
• Prospect of high-temperature superconductivity in layered metal borocarbides
• Thermodynamic stability of Li-B-C compounds from first principles
• Efficient anisotropic Migdal-Eliashberg calculations with the Intermediate Representation basis and Wannier interpolation
• 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
• Machine-learning Guided Search for Phonon-mediated Superconductivity in Boron and Carbon Compounds