Mg vacancy and impurity-limited MgO single crystal thermal conductivity

Data will be made available on request.

Detalles Bibliográficos
Autores: Zhou, Hao, Woo, Hyun, Carrete, Jesús, Hua, Zilong, Saha, Shantanu, Jang, Hyejin, Feng, Tianli
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
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:10261/409561
Acceso en línea:http://hdl.handle.net/10261/409561
Access Level:acceso embargado
Palabra clave:Thermal conductivity
MgO
Phonon
Vacancy
Impurity
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dc.title.none.fl_str_mv Mg vacancy and impurity-limited MgO single crystal thermal conductivity
title Mg vacancy and impurity-limited MgO single crystal thermal conductivity
spellingShingle Mg vacancy and impurity-limited MgO single crystal thermal conductivity
Zhou, Hao
Thermal conductivity
MgO
Phonon
Vacancy
Impurity
title_short Mg vacancy and impurity-limited MgO single crystal thermal conductivity
title_full Mg vacancy and impurity-limited MgO single crystal thermal conductivity
title_fullStr Mg vacancy and impurity-limited MgO single crystal thermal conductivity
title_full_unstemmed Mg vacancy and impurity-limited MgO single crystal thermal conductivity
title_sort Mg vacancy and impurity-limited MgO single crystal thermal conductivity
dc.creator.none.fl_str_mv Zhou, Hao
Woo, Hyun
Carrete, Jesús
Hua, Zilong
Saha, Shantanu
Jang, Hyejin
Feng, Tianli
author Zhou, Hao
author_facet Zhou, Hao
Woo, Hyun
Carrete, Jesús
Hua, Zilong
Saha, Shantanu
Jang, Hyejin
Feng, Tianli
author_role author
author2 Woo, Hyun
Carrete, Jesús
Hua, Zilong
Saha, Shantanu
Jang, Hyejin
Feng, Tianli
author2_role author
author
author
author
author
author
dc.contributor.none.fl_str_mv National Research Foundation of Korea
National Science Foundation (US)
Ministry of Science, ICT and Future Planning (South Korea)
Energy Frontier Research Centers (US)
Department of Energy (US)
Ministerio de Ciencia, Innovación y Universidades (España)
Agencia Estatal de Investigación (España)
European Commission
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Thermal conductivity
MgO
Phonon
Vacancy
Impurity
topic Thermal conductivity
MgO
Phonon
Vacancy
Impurity
description Data will be made available on request.
publishDate 2025
dc.date.none.fl_str_mv 2025
2025
2026
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/409561
url http://hdl.handle.net/10261/409561
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
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info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/CEX2023-001286-S
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2023-148359NB-C21
The underlying dataset has been published as supplementary material of the article in the publisher platform at DOI 10.1016/j.mtphys.2025.101973
https://doi.org/10.1016/j.mtphys.2025.101973
Sí
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eu_rights_str_mv embargoedAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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
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spelling Mg vacancy and impurity-limited MgO single crystal thermal conductivityZhou, HaoWoo, HyunCarrete, JesúsHua, ZilongSaha, ShantanuJang, HyejinFeng, TianliThermal conductivityMgOPhononVacancyImpurityData will be made available on request.Magnesium oxide (MgO) exhibits one of the highest thermal conductivities among oxides and is widely used as a dielectric material and substrate in semiconductor devices, in refractory applications, and as a promising filler in thermal interface materials for electronics. Its high thermal conductivity may be sensitive to impurity and defects, yet this influence is still uncertain. Here, the impact of the common impurities, i.e., Al, Ca, Ti, V, Fe, Si, B, Nb, Zr, Na, and K, as well as Mg and O vacancies on phonon scattering and thermal conductivity of MgO is studied using a fully first-principles T-matrix framework. It is found that B, Nb, and Zr impurities, along with Mg vacancies, lead to exceptionally strong reductions in thermal conductivity. By contrast, O vacancies and other impurities have modest to minimal impacts. Leveraging the T-matrix results, we reassess the perturbative, mass-only formalism whose use is pervasive in the literature and show that neglecting bond disorder does not necessarily lead to underestimation: for all transition-metal impurities studied, bond perturbations partially cancel mass disorder, causing the traditional perturbative model to overestimate scattering. We propose a simple modified perturbative expression that incorporates both mass and bond disorder and closely reproduces the T-matrix trends. Our predicted low-temperature trends by including phonon-impurity and phonon-boundary scattering match reasonably well with experiments. This work provides an in-depth study of impurity- and vacancy-limited thermal conductivity of MgO and suggests that reported “high-purity” MgO values have likely not yet reached the intrinsic upper limit, which may be substantially higher.This research was supported in part by the Nano & Material Technology Development Program through the National Research Foundation of Korea (NRF) funded by Ministry of Science and ICT (RS-2024-00444574) and in part by National Science Foundation (NSF) (award number: CBET 2337749). Z.H. acknowledges support from the Center for Thermal Energy Transport under Irradiation (TETI), an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences. J.C. acknowledges grant CEX2023-001286-S funded by MICIU/AEI/10.13039/501100011033 and grant PID2023-148359NB-C21 funded by MICIU/AEI/10.13039/501100011033 and the European Union FEDER. Computation used resources from Bridges-2 at Pittsburgh Supercomputing Center through allocation MCH240097 from the Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support (ACCESS) program and the Center for High Performance Computing at the University of Utah.CEX2023-001286-SPeer reviewedElsevierNational Research Foundation of KoreaNational Science Foundation (US)Ministry of Science, ICT and Future Planning (South Korea)Energy Frontier Research Centers (US)Department of Energy (US)Ministerio de Ciencia, Innovación y Universidades (España)Agencia Estatal de Investigación (España)European CommissionConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202520252026info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttp://hdl.handle.net/10261/409561reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/CEX2023-001286-Sinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2023-148359NB-C21The underlying dataset has been published as supplementary material of the article in the publisher platform at DOI 10.1016/j.mtphys.2025.101973https://doi.org/10.1016/j.mtphys.2025.101973Síinfo:eu-repo/semantics/embargoedAccessoai:digital.csic.es:10261/4095612026-05-22T06:33:51Z
score 15.811543

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