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

التفاصيل البيبلوغرافية
العنوان: Prediction of superconductivity in metallic boron-carbon compounds from 0 to 100 GPa by high-throughput screening
المؤلفون: Zheng, Feng, Sun, Yang, Wang, Renhai, Fang, Yimei, Zhang, Feng, Wu, Shunqing, Lin, Qiubao, Wang, Cai-Zhuang, Antropov, Vladimir, Ho, Kai-Ming
المصدر: Phys. Chem. Chem. Phys. 25, 32594 (2023)
سنة النشر: 2023
المجموعة: Condensed Matter
مصطلحات موضوعية: Condensed Matter - Superconductivity, Condensed Matter - Materials Science
الوصف: Boron carbon compounds have been shown to have feasible superconductivity. In our earlier paper [Zheng et al., Phys. Rev. B 107, 014508 (2023)], 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 under pressures ranging from 0 to 100 GPa. Using the high-throughput screening method of zone-center electron-phonon interaction, we find 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 Tc < 31 K at moderate pressures. 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.
نوع الوثيقة: Working Paper
DOI: 10.1039/D3CP03844K
الوصول الحر: http://arxiv.org/abs/2309.10274Test
رقم الانضمام: edsarx.2309.10274
قاعدة البيانات: arXiv