2021/10/11 by Simone Di Cataldo, Shadi Qulaghasi, Giovanni B. Bachelet +1
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Ab initio #Alkali metal #Atom (system on chip) #Boron #Chemistry #Computer science #Condensed matter physics #Crystallography #Divalent #Doping #High-pressure geophysics and materials #Materials science #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Superconductivity #Superconductivity in MgB2 and Alloys #Ternary operation #cond-mat.mtrl-sci #cond-mat.supr-con
paper · pdf · doi:10.1103/physrevb.105.064516
5 figures, two tables
arxiv created 2021/10/11 · openalex publication_date 2022/02/25 · openalex created_date 2022/03/02 · arxiv updated 2022/03/14 · openalex updated_date 2026/08/05
We report a high-throughput ab-initio study of the thermodynamic and superconducting proper- ties of the recently synthesized XB3C3 clathrates. These compounds, in which boron and carbon form a sponge-like network of interconnected cages each enclosing a central X atom, are attractive candidates to achieve high-Tc conventional superconductivity at ambient pressure, due to the simultaneous presence of a stiff B-C covalent network and a tunable charge reservoir, provided by the guest atom. Ternary compounds like CaB3C3, SrB3C3 and BaB3C3 are predicted to exhibit Tc \lt 50 K at moderate or ambient pressures, which may further increase up to 77 K if the original compounds are hole-doped by replacing the divalent alkaline earth with a monovalent alkali metal to form ordered XYB6C6 alloys.