Strong anharmonic and quantum effects in Pm3¯n AlH3 under high pressure: A first-principles study

Motivated by the absence of experimental superconductivity in the metallic Pm¯3n phase of AlH3 despite the predictions, we reanalyze its vibrational and superconducting properties at pressures P≥99 GPa making use of first-principles techniques. In our calculations based on the self-consistent harmon...

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Detalhes bibliográficos
Autores: Hou, Pugeng, Belli, Francesco, Bianco, Raffaello, Errea, Ion
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/258872
Acesso em linha:http://hdl.handle.net/10261/258872
Access Level:acceso abierto
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spelling Strong anharmonic and quantum effects in Pm3¯n AlH3 under high pressure: A first-principles studyHou, PugengBelli, FrancescoBianco, RaffaelloErrea, IonMotivated by the absence of experimental superconductivity in the metallic Pm¯3n phase of AlH3 despite the predictions, we reanalyze its vibrational and superconducting properties at pressures P≥99 GPa making use of first-principles techniques. In our calculations based on the self-consistent harmonic approximation method that treats anharmonicity beyond perturbation theory, we predict a strong anharmonic correction to the phonon spectra and demonstrate that the superconducting critical temperatures predicted in previous calculations based on the harmonic approximation are strongly suppressed by anharmonicity. The electron-phonon coupling concentrates on the lowest-energy hydrogen-character optical modes at the X point of the Brillouin zone. As a consequence of the strong anharmonic enhancement of their frequency, the electron-phonon coupling is suppressed by at least 30%. The suppression in λ makes Tc smaller than 4.2 K above 120 GPa, which is well consistent with the experimental evidence. Our results underline that metal hydrides with hydrogen atoms in interstitial sites are subject to huge anharmonic effects.This research was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (Grant Agreement No. 802533). R.B. thankfully acknowledges the computer resources at Altamira and the technical support provided by Physics Institute of Cantabria (IFCA) (RES-FI-2020-3-0028).Peer reviewedAmerican Physical SocietyEuropean CommissionEuropean Research CouncilConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202220222021info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/258872reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/EC/H2020/802533https://doi.org/10.1103/PhysRevB.103.134305Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2588722026-05-22T06:33:51Z
dc.title.none.fl_str_mv Strong anharmonic and quantum effects in Pm3¯n AlH3 under high pressure: A first-principles study
title Strong anharmonic and quantum effects in Pm3¯n AlH3 under high pressure: A first-principles study
spellingShingle Strong anharmonic and quantum effects in Pm3¯n AlH3 under high pressure: A first-principles study
Hou, Pugeng
title_short Strong anharmonic and quantum effects in Pm3¯n AlH3 under high pressure: A first-principles study
title_full Strong anharmonic and quantum effects in Pm3¯n AlH3 under high pressure: A first-principles study
title_fullStr Strong anharmonic and quantum effects in Pm3¯n AlH3 under high pressure: A first-principles study
title_full_unstemmed Strong anharmonic and quantum effects in Pm3¯n AlH3 under high pressure: A first-principles study
title_sort Strong anharmonic and quantum effects in Pm3¯n AlH3 under high pressure: A first-principles study
dc.creator.none.fl_str_mv Hou, Pugeng
Belli, Francesco
Bianco, Raffaello
Errea, Ion
author Hou, Pugeng
author_facet Hou, Pugeng
Belli, Francesco
Bianco, Raffaello
Errea, Ion
author_role author
author2 Belli, Francesco
Bianco, Raffaello
Errea, Ion
author2_role author
author
author
dc.contributor.none.fl_str_mv European Commission
European Research Council
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
description Motivated by the absence of experimental superconductivity in the metallic Pm¯3n phase of AlH3 despite the predictions, we reanalyze its vibrational and superconducting properties at pressures P≥99 GPa making use of first-principles techniques. In our calculations based on the self-consistent harmonic approximation method that treats anharmonicity beyond perturbation theory, we predict a strong anharmonic correction to the phonon spectra and demonstrate that the superconducting critical temperatures predicted in previous calculations based on the harmonic approximation are strongly suppressed by anharmonicity. The electron-phonon coupling concentrates on the lowest-energy hydrogen-character optical modes at the X point of the Brillouin zone. As a consequence of the strong anharmonic enhancement of their frequency, the electron-phonon coupling is suppressed by at least 30%. The suppression in λ makes Tc smaller than 4.2 K above 120 GPa, which is well consistent with the experimental evidence. Our results underline that metal hydrides with hydrogen atoms in interstitial sites are subject to huge anharmonic effects.
publishDate 2021
dc.date.none.fl_str_mv 2021
2022
2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/258872
url http://hdl.handle.net/10261/258872
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/EC/H2020/802533
https://doi.org/10.1103/PhysRevB.103.134305
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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