Supplementary Material Instability of ABO3 perovskite surfaces induced by vacancy formation (A=Ca, Sr, Ba; B=Ti, Zr, Sn)

The Supplemental Material includes further details and discussions on a set of topics, including: ionisation energies, Gibbs free energies, comparison of formation energies calculated using DFT and machine learned potentials, structural and electronic properties of bulk, surface formation energies a...

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Detalles Bibliográficos
Autores: Taylor, Ned Thaddeus, Morgan, Michael Thomas, Hepplestone, Steven Paul
Tipo de recurso: conjunto de datos
Fecha de publicación:2025
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/413216
Acceso en línea:http://hdl.handle.net/10261/413216
Access Level:acceso abierto
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spelling Supplementary Material Instability of ABO3 perovskite surfaces induced by vacancy formation (A=Ca, Sr, Ba; B=Ti, Zr, Sn)Taylor, Ned ThaddeusMorgan, Michael ThomasHepplestone, Steven PaulThe Supplemental Material includes further details and discussions on a set of topics, including: ionisation energies, Gibbs free energies, comparison of formation energies calculated using DFT and machine learned potentials, structural and electronic properties of bulk, surface formation energies and the effects of different chemical environments, vacancy formation energies, angular distortions brought on by vacancy inclusion, and energetics of native charged defects.Peer reviewedAmerican Physical SocietyTaylor, Ned Thaddeus [0000-0002-9134-9712]Morgan, Michael Thomas [0009-0005-1791-7477]Hepplestone, Steven Paul [0000-0002-2528-1270]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202620262025info:eu-repo/semantics/datasethttp://purl.org/coar/resource_type/c_ddb1application/pdfhttp://hdl.handle.net/10261/413216reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)InglésTaylor, Ned Thaddeus; Morgan, Michael Thomas; Hepplestone, Steven Paul. Instability of ⁢⁢O3 perovskite surfaces induced by vacancy formation (=Ca,Sr,Ba; =Ti,Zr,Sn). https://doi.org/10.1103/w683-tvc4. http://hdl.handle.net/10261/410325https://doi.org/10.1103/w683-tvc4Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/4132162026-05-22T06:33:51Z
dc.title.none.fl_str_mv Supplementary Material Instability of ABO3 perovskite surfaces induced by vacancy formation (A=Ca, Sr, Ba; B=Ti, Zr, Sn)
title Supplementary Material Instability of ABO3 perovskite surfaces induced by vacancy formation (A=Ca, Sr, Ba; B=Ti, Zr, Sn)
spellingShingle Supplementary Material Instability of ABO3 perovskite surfaces induced by vacancy formation (A=Ca, Sr, Ba; B=Ti, Zr, Sn)
Taylor, Ned Thaddeus
title_short Supplementary Material Instability of ABO3 perovskite surfaces induced by vacancy formation (A=Ca, Sr, Ba; B=Ti, Zr, Sn)
title_full Supplementary Material Instability of ABO3 perovskite surfaces induced by vacancy formation (A=Ca, Sr, Ba; B=Ti, Zr, Sn)
title_fullStr Supplementary Material Instability of ABO3 perovskite surfaces induced by vacancy formation (A=Ca, Sr, Ba; B=Ti, Zr, Sn)
title_full_unstemmed Supplementary Material Instability of ABO3 perovskite surfaces induced by vacancy formation (A=Ca, Sr, Ba; B=Ti, Zr, Sn)
title_sort Supplementary Material Instability of ABO3 perovskite surfaces induced by vacancy formation (A=Ca, Sr, Ba; B=Ti, Zr, Sn)
dc.creator.none.fl_str_mv Taylor, Ned Thaddeus
Morgan, Michael Thomas
Hepplestone, Steven Paul
author Taylor, Ned Thaddeus
author_facet Taylor, Ned Thaddeus
Morgan, Michael Thomas
Hepplestone, Steven Paul
author_role author
author2 Morgan, Michael Thomas
Hepplestone, Steven Paul
author2_role author
author
dc.contributor.none.fl_str_mv Taylor, Ned Thaddeus [0000-0002-9134-9712]
Morgan, Michael Thomas [0009-0005-1791-7477]
Hepplestone, Steven Paul [0000-0002-2528-1270]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
description The Supplemental Material includes further details and discussions on a set of topics, including: ionisation energies, Gibbs free energies, comparison of formation energies calculated using DFT and machine learned potentials, structural and electronic properties of bulk, surface formation energies and the effects of different chemical environments, vacancy formation energies, angular distortions brought on by vacancy inclusion, and energetics of native charged defects.
publishDate 2025
dc.date.none.fl_str_mv 2025
2026
2026
dc.type.none.fl_str_mv info:eu-repo/semantics/dataset
http://purl.org/coar/resource_type/c_ddb1
format dataset
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/413216
url http://hdl.handle.net/10261/413216
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Taylor, Ned Thaddeus; Morgan, Michael Thomas; Hepplestone, Steven Paul. Instability of ⁢⁢O3 perovskite surfaces induced by vacancy formation (=Ca,Sr,Ba; =Ti,Zr,Sn). https://doi.org/10.1103/w683-tvc4. http://hdl.handle.net/10261/410325
https://doi.org/10.1103/w683-tvc4
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
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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score 15,812455

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