Absence of sizable superconductivity in hydrogen boride: A first-principles study

The recently synthesized hydrogen boride monolayer in the Cmmm phase is a promising superconductor due to its similarity to MgB2 and the large hydrogen content in its structure. Making use of first-principles calculations based on density functional theory, we study its electronic, vibrational, and...

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Detalles Bibliográficos
Autores: Meninno, Antonella, Errea Lope, Ion
Tipo de recurso: artículo
Fecha de publicación:2022
País:España
Institución:Universidad del País Vasco
Repositorio:Addi. Archivo Digital para la Docencia y la Investigación
OAI Identifier:oai:addi.ehu.eus:10810/58845
Acceso en línea:http://hdl.handle.net/10810/58845
Access Level:acceso abierto
Palabra clave:dopping effects
electron-phonon coupling
superconductivity
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spelling Absence of sizable superconductivity in hydrogen boride: A first-principles studyMeninno, AntonellaErrea Lope, Iondopping effectselectron-phonon couplingsuperconductivityThe recently synthesized hydrogen boride monolayer in the Cmmm phase is a promising superconductor due to its similarity to MgB2 and the large hydrogen content in its structure. Making use of first-principles calculations based on density functional theory, we study its electronic, vibrational, and superconducting properties and conclude that despite the expectations, hydrogen boride does not have a sizable superconducting critical temperature. The presence of hydrogen in the system alters the boron-boron bonding, weakening the electron-phonon interaction. We have studied the effect of enhancing the critical temperature by doping the system, but the inclusion of electrons or holes reveals this to be ineffective. We attribute the small critical temperature of this system to the vanishing hydrogen character of the states at the Fermi level, which are dominated by boron p states. Our results hint at a possible relation between the presence of a large proportion of hydrogenlike states at the Fermi level and a large superconducting critical temperature in hydrogenated monolayers.Funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant Agreement No. 802533).APSEuropean Commission202220222022info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10810/58845reponame:Addi. Archivo Digital para la Docencia y la Investigacióninstname:Universidad del País VascoInglésinfo:eu-repo/grantAgreement/EC/H2020/802533https://journals.aps.org/prb/abstract/10.1103/PhysRevB.106.214508info:eu-repo/semantics/openAccess© 2022 American Physical Societyoai:addi.ehu.eus:10810/588452026-06-18T09:23:17Z
dc.title.none.fl_str_mv Absence of sizable superconductivity in hydrogen boride: A first-principles study
title Absence of sizable superconductivity in hydrogen boride: A first-principles study
spellingShingle Absence of sizable superconductivity in hydrogen boride: A first-principles study
Meninno, Antonella
dopping effects
electron-phonon coupling
superconductivity
title_short Absence of sizable superconductivity in hydrogen boride: A first-principles study
title_full Absence of sizable superconductivity in hydrogen boride: A first-principles study
title_fullStr Absence of sizable superconductivity in hydrogen boride: A first-principles study
title_full_unstemmed Absence of sizable superconductivity in hydrogen boride: A first-principles study
title_sort Absence of sizable superconductivity in hydrogen boride: A first-principles study
dc.creator.none.fl_str_mv Meninno, Antonella
Errea Lope, Ion
author Meninno, Antonella
author_facet Meninno, Antonella
Errea Lope, Ion
author_role author
author2 Errea Lope, Ion
author2_role author
dc.contributor.none.fl_str_mv European Commission
dc.subject.none.fl_str_mv dopping effects
electron-phonon coupling
superconductivity
topic dopping effects
electron-phonon coupling
superconductivity
description The recently synthesized hydrogen boride monolayer in the Cmmm phase is a promising superconductor due to its similarity to MgB2 and the large hydrogen content in its structure. Making use of first-principles calculations based on density functional theory, we study its electronic, vibrational, and superconducting properties and conclude that despite the expectations, hydrogen boride does not have a sizable superconducting critical temperature. The presence of hydrogen in the system alters the boron-boron bonding, weakening the electron-phonon interaction. We have studied the effect of enhancing the critical temperature by doping the system, but the inclusion of electrons or holes reveals this to be ineffective. We attribute the small critical temperature of this system to the vanishing hydrogen character of the states at the Fermi level, which are dominated by boron p states. Our results hint at a possible relation between the presence of a large proportion of hydrogenlike states at the Fermi level and a large superconducting critical temperature in hydrogenated monolayers.
publishDate 2022
dc.date.none.fl_str_mv 2022
2022
2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10810/58845
url http://hdl.handle.net/10810/58845
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
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.106.214508
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
© 2022 American Physical Society
eu_rights_str_mv openAccess
rights_invalid_str_mv © 2022 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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score 15.301603

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