Prediction of superconductivity in metallic boron–carbon compounds from 0 to 100 GPa by high-throughput screening

Zheng, Feng; Sun, Yang; Wang, Renhai; Fang, Yimei; Zhang, Feng; Wu, Shunqing; Lin, Qiubao; Wang, Cai-Zhuang; Antropov, Vladimir; Ho, Kai-Ming

doi:10.1039/d3cp03844k

Title: Prediction of superconductivity in metallic boron–carbon compounds from 0 to 100 GPa by high-throughput screening

Journal Article · Tue Nov 14 00:00:00 EST 2023 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d3cp03844k· OSTI ID:2234284

^[1];

^[2];

^[3]; Fang, Yimei ^[2]; Zhang, Feng ^[4];

^[2]; Lin, Qiubao ^[5];

^[4]; Antropov, Vladimir ^[4]; Ho, Kai-Ming ^[6]

Jimei University, Xiamen (China); Xiamen University (China)
Xiamen University (China)
Guangdong University of Technology, Guangzhou (China)
Ames Lab., and Iowa State Univ., Ames, IA (United States)
Jimei University, Xiamen (China)
Iowa State Univ., Ames, IA (United States)

Boron–carbon compounds have been shown to have feasible superconductivity. In our earlier paper [Zheng et al., Phys. Rev. B, 2023, 107, 014508], we identified a new conventional superconductor of LiB₃C at 100 GPa. Here, we aim to extend the investigation of possible superconductivity in this structural framework by replacing Li atoms with 27 different cations from periods 3, 4, and 5 under pressures ranging from 0 to 100 GPa. Using the high-throughput screening method of zone-center electron–phonon interaction, we found that ternary compounds like CaB₃C, SrB₃C, TiB₃C, and VB₃C are promising candidates for superconductivity. The consecutive calculations using the full Brillouin zone confirm that they have a T_c of <31 K at moderate pressures. In conclusion, our study demonstrates that fast screening of superconductivity by calculating zone-center electron–phonon coupling strength is an effective strategy for high-throughput identification of new superconductors.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Natural Science Foundation of China (NSFC)

Grant/Contract Number:: AC02-07CH11358; 11874307

OSTI ID:: 2234284

Report Number(s):: IS-J -11,215

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 25, Issue 47; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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