Superconductivity in barium hydrides via incorporation of light elements

Barium hydrides are of interest for their potential in both ionic conductivity and superconductivity. Recently, a superconducting hydride BaH12 containing H2 and H⁡3−1 molecular units was experimentally reported with a critical temperature of 20 K at 140 GPa [W. Chen et al., Nat. Commun. 12, 273 (20...

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Authors: Fang, Yue-Wen, Errea Lope, Ion
Format: article
Publication Date:2025
Country:España
Institution:Universidad del País Vasco
Repository:Addi. Archivo Digital para la Docencia y la Investigación
OAI Identifier:oai:addi.ehu.eus:10810/74901
Online Access:http://hdl.handle.net/10810/74901
Access Level:Open access
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spelling Superconductivity in barium hydrides via incorporation of light elementsFang, Yue-WenErrea Lope, IonBarium hydrides are of interest for their potential in both ionic conductivity and superconductivity. Recently, a superconducting hydride BaH12 containing H2 and H⁡3−1 molecular units was experimentally reported with a critical temperature of 20 K at 140 GPa [W. Chen et al., Nat. Commun. 12, 273 (2021)]. Herein, we combine ab initio methods with a rapid calculator of based on the networking value model to predict that the introduction of light elements, such as Be, can effectively expand the structure diversity and structure space of barium hydrides. Although molecular hydrogen units are still widely present in thermodynamically stable and metastable crystal structures, we find that a metastable phase of BeBaH8 shows a high of 49 K at 100 GPa, which is only 38 meV/atom above the thermodynamic stability energy. This BeBaH8 remains dynamically stable at 15 GPa. Furthermore, our study shows that increasing pressure can further elevate beyond 100 K by enhancing the electron-phonon coupling constant. Our study proposes a feasible method for broadening the structural landscape in the exploration of superconducting phases of barium hydrides.This work is supported by the European Research Council (ERC) under the European Unions Horizon 2020 research and innovation program (Grant Agreement No. 802533), the Spanish Ministry of Science and Innovation (Grant No. PID2022142861NA-I00), the Department of Education, Universities and Research of the Eusko Jaurlaritza and the University of the Basque Country UPV/EHU (Grant No. IT1527-22), the IKUR Strategy-High Performance Computing and Artificial Intelligence (HPC&AI) 2025-2026 of the Department of Science, Universities and Innovation of the Basque Government (Grant No. HPCAI21: AI-CrysPred), and Simons Foundation through the Collaboration on New Frontiers in Superconductivity. Y.-W.F. was also supported by Extraordinary Grant of CSIC (Grant No. 2025ICT122). We acknowledge EuroHPC for granting us access to Lumi located in CSC's data center in Kajaani, Finland (Project ID No. EHPC-REG-2024R01-084) and to RES for giving us access to MareNostrum5, Spain (Project ID No. FI-2024-2-0035).APSEuropean Commission202520252025info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10810/74901reponame:Addi. Archivo Digital para la Docencia y la Investigacióninstname:Universidad del País VascoInglésinfo:eu-repo/grantAgreement/EC/H2020/802533info:eu-repo/grantAgreement/MCIN/PID2022142861NA-I00/https://doi.org/10.1103/gwc3-myp7info:eu-repo/semantics/openAccess©2025 American Physical Societyoai:addi.ehu.eus:10810/749012026-06-18T09:23:17Z
dc.title.none.fl_str_mv Superconductivity in barium hydrides via incorporation of light elements
title Superconductivity in barium hydrides via incorporation of light elements
spellingShingle Superconductivity in barium hydrides via incorporation of light elements
Fang, Yue-Wen
title_short Superconductivity in barium hydrides via incorporation of light elements
title_full Superconductivity in barium hydrides via incorporation of light elements
title_fullStr Superconductivity in barium hydrides via incorporation of light elements
title_full_unstemmed Superconductivity in barium hydrides via incorporation of light elements
title_sort Superconductivity in barium hydrides via incorporation of light elements
dc.creator.none.fl_str_mv Fang, Yue-Wen
Errea Lope, Ion
author Fang, Yue-Wen
author_facet Fang, Yue-Wen
Errea Lope, Ion
author_role author
author2 Errea Lope, Ion
author2_role author
dc.contributor.none.fl_str_mv European Commission
description Barium hydrides are of interest for their potential in both ionic conductivity and superconductivity. Recently, a superconducting hydride BaH12 containing H2 and H⁡3−1 molecular units was experimentally reported with a critical temperature of 20 K at 140 GPa [W. Chen et al., Nat. Commun. 12, 273 (2021)]. Herein, we combine ab initio methods with a rapid calculator of based on the networking value model to predict that the introduction of light elements, such as Be, can effectively expand the structure diversity and structure space of barium hydrides. Although molecular hydrogen units are still widely present in thermodynamically stable and metastable crystal structures, we find that a metastable phase of BeBaH8 shows a high of 49 K at 100 GPa, which is only 38 meV/atom above the thermodynamic stability energy. This BeBaH8 remains dynamically stable at 15 GPa. Furthermore, our study shows that increasing pressure can further elevate beyond 100 K by enhancing the electron-phonon coupling constant. Our study proposes a feasible method for broadening the structural landscape in the exploration of superconducting phases of barium hydrides.
publishDate 2025
dc.date.none.fl_str_mv 2025
2025
2025
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10810/74901
url http://hdl.handle.net/10810/74901
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/grantAgreement/EC/H2020/802533
info:eu-repo/grantAgreement/MCIN/PID2022142861NA-I00/
https://doi.org/10.1103/gwc3-myp7
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
©2025 American Physical Society
eu_rights_str_mv openAccess
rights_invalid_str_mv ©2025 American Physical Society
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv APS
publisher.none.fl_str_mv APS
dc.source.none.fl_str_mv reponame:Addi. Archivo Digital para la Docencia y la Investigación
instname:Universidad del País Vasco
instname_str Universidad del País Vasco
reponame_str Addi. Archivo Digital para la Docencia y la Investigación
collection Addi. Archivo Digital para la Docencia y la Investigación
repository.name.fl_str_mv
repository.mail.fl_str_mv
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