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dc.contributor.author | Gallego-Parra, Samuel | es_ES |
dc.contributor.author | Gomis, O. | es_ES |
dc.contributor.author | Vilaplana Cerda, Rosario Isabel | es_ES |
dc.contributor.author | Cuenca-Gotor, Vanesa Paula | es_ES |
dc.contributor.author | Martínez-García, Domingo | es_ES |
dc.contributor.author | Rodríguez-Hernández, Plácida | es_ES |
dc.contributor.author | Muñoz, Alfonso | es_ES |
dc.contributor.author | Romero, Aldo | es_ES |
dc.contributor.author | Majumdar, Arnab | es_ES |
dc.contributor.author | Ahuja, Rajeev | es_ES |
dc.contributor.author | Popescu, Catalin | es_ES |
dc.contributor.author | Manjón, Francisco-Javier | es_ES |
dc.date.accessioned | 2023-09-21T18:05:07Z | |
dc.date.available | 2023-09-21T18:05:07Z | |
dc.date.issued | 2021-10-27 | es_ES |
dc.identifier.issn | 1463-9076 | es_ES |
dc.identifier.uri | http://hdl.handle.net/10251/196905 | |
dc.description.abstract | [EN] This joint experimental and theoretical study of the structural and vibrational properties of beta-In2S3 upon compression shows that this tetragonal defect spinel undergoes two reversible pressure-induced order¿disorder transitions up to 20 GPa. We propose that the first high-pressure phase above 5.0 GPa has the cubic defect spinel structure of alpha-In2S3 and the second high-pressure phase (phi-In2S3) above 10.5 GPa has a defect alpha-NaFeO2-type (R-3m) structure. This phase, related to the NaCl structure, has not been previously observed in spinels under compression and is related to both the tetradymite structure of topological insulators and to the defect LiTiO2 phase observed at high pressure in other thiospinels. Structural characterization of the three phases shows that alpha-In2S3 is softer than beta-In2S3 while phi-In2S3 is harder than beta-In2S3. Vibrational characterization of the three phases is also provided, and their Raman active modes are tentatively assigned. Our work shows that the metastable a phase of In2S3 can be accessed not only by high temperature or varying composition, but also by high pressure. On top of that, the pressure-induced beta¿alpha¿phi sequence of phase transitions evidences that beta-In2S3, a BIII2XV3 compound with an intriguing structure typical of AIIBIII2XVI4 compounds (intermediate between thiospinels and ordered-vacancy compounds) undergoes: (i) a first phase transition at ambient pressure to a disordered spinel-type structure (alpha-In2S3), isostructural with those found at high pressure and high temperature in other BIII2XV3 compounds; and (ii) a second phase transition to the defect alpha-NaFeO2-type structure (phi-In2S3), a distorted NaCl-type structure that is related to the defect NaCl phase found at high pressure in AIIBIII2XVI4 ordered-vacancy compounds and to the defect LiTiO2-type phase found at high pressure in AIIBIII2XVI4 thiospinels. This result shows that In2S3 (with its intrinsic vacancies) has a similar pressure behaviour to thiospinels and ordered-vacancy compounds of the AIIBIII2XVI4 family, making beta-In2S3 the union link between such families of compounds and showing that group-13 thiospinels have more in common with ordered-vacancy compounds than with oxospinels and thiospinels with transition metals. | es_ES |
dc.description.sponsorship | This publication is part of the project MALTA Consolider Team network (RED2018-102612-T), financed by MINECO/AEI/10.13039/501100003329; by I+D+i projects PID2019-106383GB41/42/43, financed by MCIN/AEI/10.13039/501100011033; by project PROMETEO/2018/123 (EFIMAT), financed by Generalitat Valenciana; and by projects DMREF-NSF 1434897 and DOE DE-SC0016176, financed from US agencies. A. M., and P. R.-H. acknowledge computing time provided by Red Espanola de Supercomputacion (RES) and MALTA-Cluster, and we also thank ALBA synchrotron light source for funded experiment 2017022088 at the MSPD-BL04 beamline. A. H. R. acknowledges the computational resources awarded by XSEDE, a project supported by National Science Foundation grant number ACI-1053575, as well as the time from the Super Computing System (Thorny Flat) at WVU, which is funded in part by the National Science Foundation (NSF) Major Research Instrumentation Program (MRI) Award #1726534, and West Virginia University. The authors also acknowledge the support from the Texas Advances Computer Center (with the Stampede2 and Bridges supercomputers). A. M. and R. A. acknowledge the support from Olle Engkvists stiftelse, Sweden, Carl Tryggers Stiftelse for Vetenskaplig Forskning (CTS) and the Swedish Research Council (Grant no. VR-2016-06014 and VR-2020-04410). SNIC and HPC2N are also acknowledged for providing computing resources. | es_ES |
dc.language | Inglés | es_ES |
dc.publisher | The Royal Society of Chemistry | es_ES |
dc.relation.ispartof | Physical Chemistry Chemical Physics | es_ES |
dc.rights | Reserva de todos los derechos | es_ES |
dc.subject | Beta-In2S3 | es_ES |
dc.subject | High pressure | es_ES |
dc.subject | Structural | es_ES |
dc.subject | Vibrational | es_ES |
dc.subject.classification | FISICA APLICADA | es_ES |
dc.title | Pressure-induced order-disorder transitions in beta-In2S3: an experimental and theoretical study of structural and vibrational properties. | es_ES |
dc.type | Artículo | es_ES |
dc.identifier.doi | 10.1039/d1cp02969j | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106383GB-C41/ES/OXIDOS Y METALES BAJO CONDICIONES EXTREMAS: SINTESIS Y CARACTERIZACION DE MATERIALES EN VOLUMEN Y NANOCRISTALES CON APLICACIONES TECNOLOGICAS/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/AEI//RED2018-102612-T//MALTA- CONSOLIDER TEAM/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106383GB-C42/ES/SESQUIOXIDOS Y COMPUESTOS METAVALENTES BAJO CONDICIONES EXTREMAS/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/Generalitat Valenciana//GVPROMETEO2018-123//Materiales avanzados para el uso eficiente de la energia (EFIMAT)/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106383GB-C43/ES/SIMULACIONES AB INITIO DE MATERIALES AVANZADOS BAJO CONDICIONES EXTREMAS/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/NSF//1434897/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/NSF//ACI-1053575/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/NSF//1726534/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/DOE//DE-SC0016176/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/VR//VR-2020-04410/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/VR//VR-2016-06014/ | es_ES |
dc.rights.accessRights | Abierto | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Departamento de Física Aplicada - Departament de Física Aplicada | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Escuela Politécnica Superior de Alcoy - Escola Politècnica Superior d'Alcoi | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Escuela Técnica Superior de Ingeniería del Diseño - Escola Tècnica Superior d'Enginyeria del Disseny | es_ES |
dc.description.bibliographicCitation | Gallego-Parra, S.; Gomis, O.; Vilaplana Cerda, RI.; Cuenca-Gotor, VP.; Martínez-García, D.; Rodríguez-Hernández, P.; Muñoz, A.... (2021). Pressure-induced order-disorder transitions in beta-In2S3: an experimental and theoretical study of structural and vibrational properties. Physical Chemistry Chemical Physics. 23(41):23625-23642. https://doi.org/10.1039/d1cp02969j | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | https://doi.org/10.1039/d1cp02969j | es_ES |
dc.description.upvformatpinicio | 23625 | es_ES |
dc.description.upvformatpfin | 23642 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 23 | es_ES |
dc.description.issue | 41 | es_ES |
dc.identifier.pmid | 34664047 | es_ES |
dc.relation.pasarela | S\449016 | es_ES |
dc.contributor.funder | Generalitat Valenciana | es_ES |
dc.contributor.funder | Swedish Research Council | es_ES |
dc.contributor.funder | U.S. Department of Energy | es_ES |
dc.contributor.funder | AGENCIA ESTATAL DE INVESTIGACION | es_ES |
dc.contributor.funder | Agencia Estatal de Investigación | es_ES |
dc.contributor.funder | National Science Foundation, EEUU | es_ES |
dc.contributor.funder | Red Española de Supercomputación | es_ES |