TY - JOUR
T1 - High- Tc superconductivity in doped boron-carbon clathrates
AU - Di Cataldo, Simone
AU - Qulaghasi, Shadi
AU - Bachelet, Giovanni B.
AU - Boeri, Lilia
N1 - Funding Information:
The authors acknowledge support from Fondo Ateneo-Sapienza 2017-2019. The computational resources were provided by CINECA through Project No. IsC90-HTS-TECH_C, the Vienna Scientific Cluster (VSC) through Project No. P30269-N36 (Superhydra), and the dCluster of the Graz University of Technology. We thank A. Sanna for kindly sharing the code to numerically solve the isotropic Éliashberg equations.
Publisher Copyright:
© 2022 American Physical Society.
PY - 2022/2/1
Y1 - 2022/2/1
N2 - We report a high-throughput ab initio study of the thermodynamic and superconducting properties of the recently synthesized XB3C3 clathrates. These compounds, in which boron and carbon form a spongelike 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 Fermi energy due to the X atom acting as a charge reservoir. Ternary compounds like CaB3C3, SrB3C3, and BaB3C3 are predicted to exhibit Tc ≲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 an ordered XYB6C6 alloy.
AB - We report a high-throughput ab initio study of the thermodynamic and superconducting properties of the recently synthesized XB3C3 clathrates. These compounds, in which boron and carbon form a spongelike 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 Fermi energy due to the X atom acting as a charge reservoir. Ternary compounds like CaB3C3, SrB3C3, and BaB3C3 are predicted to exhibit Tc ≲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 an ordered XYB6C6 alloy.
UR - http://www.scopus.com/inward/record.url?scp=85125993843&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.105.064516
DO - 10.1103/PhysRevB.105.064516
M3 - Article
AN - SCOPUS:85125993843
VL - 105
JO - Physical Review B
JF - Physical Review B
SN - 1098-0121
IS - 6
M1 - 064516
ER -