- -

Pressure-induced order-disorder transitions in beta-In2S3: an experimental and theoretical study of structural and vibrational properties.

RiuNet: Repositorio Institucional de la Universidad Politécnica de Valencia

Compartir/Enviar a

Citas

Estadísticas

  • Estadisticas de Uso

Pressure-induced order-disorder transitions in beta-In2S3: an experimental and theoretical study of structural and vibrational properties.

Mostrar el registro sencillo del ítem

Ficheros en el ítem

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


Este ítem aparece en la(s) siguiente(s) colección(ones)

Mostrar el registro sencillo del ítem