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Emergent superconductivity in clathrate Sr(B,C)9 at low pressures
Zhang, Dandan1; Bhullar, Mangladeep2; Cui, Xiangyue3; Zhang, Miao4; Wang, Hui1; Yao, Yansun2
2025
Source PublicationComputational Materials Science
ISSN0927-0256
Volume246Pages:113419
Abstract

The experimental synthesis of superconducting clathrate SrBC has attracted considerable attention to strontium B-C compounds. We conducted a systematic prediction of the crystal structures for the SrBC system under low-pressure conditions, using an effective unbiased structure search method. By evaluating the formation enthalpies and phonon dispersions, we established the thermodynamic and dynamic stability of two new compounds, SrBC and SrBC. These compounds exhibit remarkable mechanical properties, characterized by the calculated Vickers hardness values ranging from 21.4 to 34.0 GPa. Both SrBC and SrBC are metallic, as shown by the crossing of the bonding and antibonding states of the B-p orbitals at the Fermi level. Using the Migdal-Eliashberg theory to evaluate the electron–phonon coupling, we found that SrBC lacks superconductivity, whereas clathrate SrBC is calculated to exhibit superconductivity of 5.7 K under ambient pressure conditions. This discovery provides valuable insights into the exploration of boron–carbon clathrate superconducting materials with exceptional mechanical properties.

KeywordBoron-carbon Clathrates Electronic Structure First Principles Mechanical Properties Superconductivity
DOI10.1016/j.commatsci.2024.113419
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:001328091200001
PublisherELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS
Scopus ID2-s2.0-85204938556
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Citation statistics
Document TypeJournal article
CollectionUniversity of Macau
Corresponding AuthorZhang, Miao; Wang, Hui
Affiliation1.Key Laboratory for Photonic and Electronic Bandgap Materials (Ministry of Education), School of Physics and Electronic Engineering, Harbin Normal University, Harbin, 150025, China
2.Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, S7N 5E2, Canada
3.Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Taipa, Macao
4.Department of Physics, School of Sciences, Beihua University, Jilin, 132013, China
Recommended Citation
GB/T 7714
Zhang, Dandan,Bhullar, Mangladeep,Cui, Xiangyue,et al. Emergent superconductivity in clathrate Sr(B,C)9 at low pressures[J]. Computational Materials Science, 2025, 246, 113419.
APA Zhang, Dandan., Bhullar, Mangladeep., Cui, Xiangyue., Zhang, Miao., Wang, Hui., & Yao, Yansun (2025). Emergent superconductivity in clathrate Sr(B,C)9 at low pressures. Computational Materials Science, 246, 113419.
MLA Zhang, Dandan,et al."Emergent superconductivity in clathrate Sr(B,C)9 at low pressures".Computational Materials Science 246(2025):113419.
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