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Prediction of superconductivity in metallic boron–carbon compounds from 0 to 100 GPa by high-throughput screening
Abstract
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 Tc 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.
- Authors:
-
[1];
[2];
[3];
[2];
[4];
- 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)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Natural Science Foundation of China (NSFC)
- OSTI Identifier:
- 2234284
- Report Number(s):
- IS-J -11,215
Journal ID: ISSN 1463-9076
- Grant/Contract Number:
- AC02-07CH11358; 11874307
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 25; Journal Issue: 47; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Zheng, Feng, Sun, Yang, Wang, Renhai, Fang, Yimei, Zhang, Feng, Wu, Shunqing, Lin, Qiubao, Wang, Cai-Zhuang, Antropov, Vladimir, and Ho, Kai-Ming. Prediction of superconductivity in metallic boron–carbon compounds from 0 to 100 GPa by high-throughput screening. United States: N. p., 2023.
Web. doi:10.1039/d3cp03844k.
Zheng, Feng, Sun, Yang, Wang, Renhai, Fang, Yimei, Zhang, Feng, Wu, Shunqing, Lin, Qiubao, Wang, Cai-Zhuang, Antropov, Vladimir, & Ho, Kai-Ming. Prediction of superconductivity in metallic boron–carbon compounds from 0 to 100 GPa by high-throughput screening. United States. https://doi.org/10.1039/d3cp03844k
Zheng, Feng, Sun, Yang, Wang, Renhai, Fang, Yimei, Zhang, Feng, Wu, Shunqing, Lin, Qiubao, Wang, Cai-Zhuang, Antropov, Vladimir, and Ho, Kai-Ming. Tue .
"Prediction of superconductivity in metallic boron–carbon compounds from 0 to 100 GPa by high-throughput screening". United States. https://doi.org/10.1039/d3cp03844k.
@article{osti_2234284,
title = {Prediction of superconductivity in metallic boron–carbon compounds from 0 to 100 GPa by high-throughput screening},
author = {Zheng, Feng and Sun, Yang and Wang, Renhai and Fang, Yimei and Zhang, Feng and Wu, Shunqing and Lin, Qiubao and Wang, Cai-Zhuang and Antropov, Vladimir and Ho, Kai-Ming},
abstractNote = {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 Tc 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.},
doi = {10.1039/d3cp03844k},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 47,
volume = 25,
place = {United States},
year = {Tue Nov 14 00:00:00 EST 2023},
month = {Tue Nov 14 00:00:00 EST 2023}
}
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Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
CALYPSO: A method for crystal structure prediction
journal, October 2012
- Wang, Yanchao; Lv, Jian; Zhu, Li
- Computer Physics Communications, Vol. 183, Issue 10
Metallic Hydrogen: A High-Temperature Superconductor?
journal, December 1968
- Ashcroft, N. W.
- Physical Review Letters, Vol. 21, Issue 26
Synthesis of Yttrium Superhydride Superconductor with a Transition Temperature up to 262 K by Catalytic Hydrogenation at High Pressures
journal, March 2021
- Snider, Elliot; Dasenbrock-Gammon, Nathan; McBride, Raymond
- Physical Review Letters, Vol. 126, Issue 11
Superconductivity at 39 K in magnesium diboride
journal, March 2001
- Nagamatsu, Jun; Nakagawa, Norimasa; Muranaka, Takahiro
- Nature, Vol. 410, Issue 6824
Transition temperature of strong-coupled superconductors reanalyzed
journal, August 1975
- Allen, P. B.; Dynes, R. C.
- Physical Review B, Vol. 12, Issue 3
Superconductivity in the Li-B-C system at 100 GPa
journal, January 2023
- Zheng, Feng; Sun, Yang; Wang, Renhai
- Physical Review B, Vol. 107, Issue 1
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001
- Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
- Reviews of Modern Physics, Vol. 73, Issue 2
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
Conventional High-Temperature Superconductivity in Metallic, Covalently Bonded, Binary-Guest C–B Clathrates
journal, January 2023
- Geng, Nisha; Hilleke, Katerina P.; Zhu, Li
- Journal of the American Chemical Society
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
First principles phonon calculations in materials science
journal, November 2015
- Togo, Atsushi; Tanaka, Isao
- Scripta Materialia, Vol. 108
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Hydrogen Pentagraphenelike Structure Stabilized by Hafnium: A High-Temperature Conventional Superconductor
journal, November 2020
- Xie, Hui; Yao, Yansun; Feng, Xiaolei
- Physical Review Letters, Vol. 125, Issue 21
High-Temperature Superconducting Phase in Clathrate Calcium Hydride
CaH 6
journal, April 2022
- Ma, Liang; Wang, Kui; Xie, Yu
- Physical Review Letters, Vol. 128, Issue 16
Flux Crystal Growth of the Ternary Polygermanide LaPtGe 2 , a p‐Type Metal
journal, March 2015
- Bugaris, Daniel E.; Sturza, Mihai; Han, Fei
- European Journal of Inorganic Chemistry, Vol. 2015, Issue 12
Potential high- T c superconducting lanthanum and yttrium hydrides at high pressure
journal, June 2017
- Liu, Hanyu; Naumov, Ivan I.; Hoffmann, Roald
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 27
Superconductivity at 250 K in lanthanum hydride under high pressures
journal, May 2019
- Drozdov, A. P.; Kong, P. P.; Minkov, V. S.
- Nature, Vol. 569, Issue 7757
Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations
journal, August 1993
- Dronskowski, Richard; Bloechl, Peter E.
- The Journal of Physical Chemistry, Vol. 97, Issue 33
High-temperature superconductivity in and predicted from first-principles anisotropic Migdal-Eliashberg theory
journal, April 2021
- Wang, Jin-Ning; Yan, Xun-Wang; Gao, Miao
- Physical Review B, Vol. 103, Issue 14
Superconductive sodalite-like clathrate calcium hydride at high pressures
journal, April 2012
- Wang, H.; Tse, J. S.; Tanaka, K.
- Proceedings of the National Academy of Sciences, Vol. 109, Issue 17
Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity
journal, November 2014
- Duan, Defang; Liu, Yunxian; Tian, Fubo
- Scientific Reports, Vol. 4, Issue 1
Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system
journal, August 2015
- Drozdov, A. P.; Eremets, M. I.; Troyan, I. A.
- Nature, Vol. 525, Issue 7567
High-
T c
journal, February 2022
- Di Cataldo, Simone; Qulaghasi, Shadi; Bachelet, Giovanni B.
- Physical Review B, Vol. 105, Issue 6
Electron-phonon coupling strength from
ab initio
frozen-phonon approach
journal, July 2022
- Sun, Yang; Zhang, Feng; Wang, Cai-Zhuang
- Physical Review Materials, Vol. 6, Issue 7
Discovery of High-Temperature Superconductivity ( T c = 55 K) in B-Doped Q-Carbon
journal, October 2016
- Bhaumik, Anagh; Sachan, Ritesh; Gupta, Siddharth
- ACS Nano, Vol. 11, Issue 12
MAGUS: machine learning and graph theory assisted universal structure searcher
journal, May 2023
- Wang, Junjie; Gao, Hao; Han, Yu
- National Science Review, Vol. 10, Issue 7
Carbon-boron clathrates as a new class of sp 3 -bonded framework materials
journal, January 2020
- Zhu, Li; Borstad, Gustav M.; Liu, Hanyu
- Science Advances, Vol. 6, Issue 2
Pseudopotentials periodic table: From H to Pu
journal, December 2014
- Dal Corso, Andrea
- Computational Materials Science, Vol. 95
Evidence for Superconductivity above 260 K in Lanthanum Superhydride at Megabar Pressures
journal, January 2019
- Somayazulu, Maddury; Ahart, Muhtar; Mishra, Ajay K.
- Physical Review Letters, Vol. 122, Issue 2
Superconductivity of : Covalent Bonds Driven Metallic
journal, May 2001
- An, J. M.; Pickett, W. E.
- Physical Review Letters, Vol. 86, Issue 19
Superconductivity up to 243 K in the yttrium-hydrogen system under high pressure
journal, August 2021
- Kong, Panpan; Minkov, Vasily S.; Kuzovnikov, Mikhail A.
- Nature Communications, Vol. 12, Issue 1
First-principles calculations of the ferroelastic transition between rutile-type and -type at high pressures
journal, October 2008
- Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao
- Physical Review B, Vol. 78, Issue 13
Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity
journal, September 2017
- Peng, Feng; Sun, Ying; Pickard, Chris J.
- Physical Review Letters, Vol. 119, Issue 10
Three-Dimensional -Type Superconductivity in Hole-Doped Diamond
journal, November 2004
- Boeri, Lilia; Kortus, Jens; Andersen, O. K.
- Physical Review Letters, Vol. 93, Issue 23
Superconductivity in
SrB 3 C 3
journal, January 2023
- Zhu, Li; Liu, Hanyu; Somayazulu, Maddury
- Physical Review Research, Vol. 5, Issue 1