Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6

We report a combined experimental/theoretical high-pressure study of NaBi(IO) under compression to 11.2 GPa at ambient temperature. Through a combination of single-crystal and powder synchrotron X-ray diffraction, optical absorption measurements and ab initio density functional theory calculations w...

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Autores: Turnbull, R., González-Platas, Javier, Liang, A., Jiang, D., Wang, Y., Popescu, Catalin, Rodríguez-Hernández, Plácida, Muñoz, Alfonso, Ibáñez Insa, Jordi, Errandonea, Daniel
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2023
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/349640
Acceso en línea:http://hdl.handle.net/10261/349640
Access Level:acceso abierto
Palabra clave:High pressure
Matter at extreme conditions
New materials
Phase transitions
Synchrotron X-ray diffraction
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spelling Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6Turnbull, R.González-Platas, JavierLiang, A.Jiang, D.Wang, Y.Popescu, CatalinRodríguez-Hernández, PlácidaMuñoz, AlfonsoIbáñez Insa, JordiErrandonea, DanielHigh pressureMatter at extreme conditionsNew materialsPhase transitionsSynchrotron X-ray diffractionWe report a combined experimental/theoretical high-pressure study of NaBi(IO) under compression to 11.2 GPa at ambient temperature. Through a combination of single-crystal and powder synchrotron X-ray diffraction, optical absorption measurements and ab initio density functional theory calculations we unambiguously show a first-order pressure-induced phase transition at around 9.5 GPa from the ambient pressure phase, referred to here as α-NaBi(IO), to a new crystalline structure referred to here as β-NaBi(IO). The triclinic (P-1) to triclinic (P1) phase transition is characterised by a doubling of the primitive cell volume, whereby the crystallographic b-axis doubles in length, and by a decrease in the volume per formula unit of approximately 3 %. The phase transition is also characterised by an indirect → indirect electronic bandgap decrease of approximately 0.1 eV as measured by absorption spectroscopy (3.44(1) → 3.32(1) eV) and calculated via density functional calculations (2.48 → 2.33 eV). We also report the pressure evolution of the crystal lattice parameters and isothermal compressibility tensor of the ambient pressure phase α-NaBi(IO), which reveals highly anisotropic compressibility and a bulk modulus of 30.4(7) GPa.The authors acknowledge financial support from the Spanish Research Agency (AEI) and Spanish Ministry of Science and Investigation (MCIN) under projects PID2019106383GB-C41/C43/C44 (DOI: 10.13039/501100011033), and projects PGC2018-101464-B-I00 and PGC2018-097520-A-I00 (cofinanced by EU FEDER funds). The authors acknowledge financial support from the MALTA Consolider Team network, under project RED2018-102612-T and from Generalitat Valenciana under Grant No. PROMETEO CIPROM/2021/075-GREENMAT. R.T. acknowledges funding from the Spanish Ministry of economy and competitiveness (MINECO) via the Juan de la Cierva Formación program (FJC2018-036185-I) and the Generalitat Valenciana for the postdoctoral Fellowship No. CIAPOS/2021/20. J.G.P. thanks the Servicios Generales de Apoyo a la Investigación (SEGAI) at the University of La Laguna. A.L. and D.E. would like to thank the Generalitat Valenciana for the Ph.D. fellowship GRISOLIAP/2019/025. This study forms part of the Advanced Materials programme (Grant MFA/2022/007) and was supported by MCIN with funding from European Union NextGenerationEU (PRTR-C17.I1) and by Generalitat Valenciana. The authors also thank ALBA synchrotron light source for funded experiment under proposal number 2021085271 at the MSPD-BL04 beamline. The authors thank J. Sanchez-Martin for assistance in powder XRD measurements.Peer reviewedElsevier BVMinisterio de Economía y Competitividad (España)Ibañez Insa, Jordi [0000-0002-8909-6541]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2024202420232024info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/349640reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)InglésInglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-097520-A-I00info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-101464-B-I00http://dx.doi.org/10.1016/j.rinp.2022.106156Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3496402026-05-22T06:33:51Z
dc.title.none.fl_str_mv Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6
title Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6
spellingShingle Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6
Turnbull, R.
High pressure
Matter at extreme conditions
New materials
Phase transitions
Synchrotron X-ray diffraction
title_short Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6
title_full Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6
title_fullStr Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6
title_full_unstemmed Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6
title_sort Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6
dc.creator.none.fl_str_mv Turnbull, R.
González-Platas, Javier
Liang, A.
Jiang, D.
Wang, Y.
Popescu, Catalin
Rodríguez-Hernández, Plácida
Muñoz, Alfonso
Ibáñez Insa, Jordi
Errandonea, Daniel
author Turnbull, R.
author_facet Turnbull, R.
González-Platas, Javier
Liang, A.
Jiang, D.
Wang, Y.
Popescu, Catalin
Rodríguez-Hernández, Plácida
Muñoz, Alfonso
Ibáñez Insa, Jordi
Errandonea, Daniel
author_role author
author2 González-Platas, Javier
Liang, A.
Jiang, D.
Wang, Y.
Popescu, Catalin
Rodríguez-Hernández, Plácida
Muñoz, Alfonso
Ibáñez Insa, Jordi
Errandonea, Daniel
author2_role author
author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Economía y Competitividad (España)
Ibañez Insa, Jordi [0000-0002-8909-6541]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv High pressure
Matter at extreme conditions
New materials
Phase transitions
Synchrotron X-ray diffraction
topic High pressure
Matter at extreme conditions
New materials
Phase transitions
Synchrotron X-ray diffraction
description We report a combined experimental/theoretical high-pressure study of NaBi(IO) under compression to 11.2 GPa at ambient temperature. Through a combination of single-crystal and powder synchrotron X-ray diffraction, optical absorption measurements and ab initio density functional theory calculations we unambiguously show a first-order pressure-induced phase transition at around 9.5 GPa from the ambient pressure phase, referred to here as α-NaBi(IO), to a new crystalline structure referred to here as β-NaBi(IO). The triclinic (P-1) to triclinic (P1) phase transition is characterised by a doubling of the primitive cell volume, whereby the crystallographic b-axis doubles in length, and by a decrease in the volume per formula unit of approximately 3 %. The phase transition is also characterised by an indirect → indirect electronic bandgap decrease of approximately 0.1 eV as measured by absorption spectroscopy (3.44(1) → 3.32(1) eV) and calculated via density functional calculations (2.48 → 2.33 eV). We also report the pressure evolution of the crystal lattice parameters and isothermal compressibility tensor of the ambient pressure phase α-NaBi(IO), which reveals highly anisotropic compressibility and a bulk modulus of 30.4(7) GPa.
publishDate 2023
dc.date.none.fl_str_mv 2023
2024
2024
2024
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/10261/349640
url http://hdl.handle.net/10261/349640
dc.language.none.fl_str_mv Inglés
Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-097520-A-I00
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-101464-B-I00
http://dx.doi.org/10.1016/j.rinp.2022.106156
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier BV
publisher.none.fl_str_mv Elsevier BV
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
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