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Experimental and Theoretical Studies on alfa-In2Se3 at High Pressure

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Experimental and Theoretical Studies on alfa-In2Se3 at High Pressure

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dc.contributor.author Vilaplana Cerda, Rosario Isabel es_ES
dc.contributor.author Gallego-Parra, Samuel es_ES
dc.contributor.author Jorge-Montero, A. es_ES
dc.contributor.author Rodríguez-Hernández, Plácida es_ES
dc.contributor.author Muñoz, Alfonso es_ES
dc.contributor.author Errandonea, Daniel es_ES
dc.contributor.author Segura, Alfredo es_ES
dc.contributor.author Manjón, Francisco-Javier es_ES
dc.date.accessioned 2018-10-31T11:26:29Z
dc.date.available 2018-10-31T11:26:29Z
dc.date.issued 2018 es_ES
dc.identifier.issn 0020-1669 es_ES
dc.identifier.uri http://hdl.handle.net/10251/111627
dc.description This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://doi.org/10.1021/acs.inorgchem.8b00778
dc.description.abstract [EN] alpha(R)-In2Se3 has been experimentally and theoretically studied under compression at room temperature by means of X-ray diffraction and Raman scattering measurements as well as by ab initio total-energy and lattice-dynamics calculations. Our study has confirmed the alpha (R3m) -> beta' (C2/m) ? beta (R (3) over barm) sequence of pressure-induced phase transitions and has allowed us to understand the mechanism of the monoclinic C2/m to rhombohedral R (3) over barm phase transition. The monoclinic C2/m phase enhances its symmetry gradually until a complete transformation to the rhombohedral R (3) over barm structure is attained above 10-12 GPa. The second-order character of this transition is the reason for the discordance in previous measurements. The comparison of Raman measurements and lattice-dynamics calculations has allowed us to tentatively assign most of the Raman-active modes of the three phases. The comparison of experimental results and simulations has helped to distinguish between the different phases of In2Se3 and resolve current controversies. es_ES
dc.description.sponsorship The authors acknowledge financial support from Spanish government MINECO, the Spanish Agencia Estatal de Investigacion (AEI), and Fondo Europeo de Desarrollo Regional (FEDER) under Grants No. MAT2016-75586-C4-1/2/3-P and MAT2015-71070-REDC.
dc.language Inglés es_ES
dc.publisher American Chemical Society es_ES
dc.relation MINECO/MAT2015-71070-REDC es_ES
dc.relation AEI/MAT2016-75586-C4-2-P es_ES
dc.relation.ispartof Inorganic Chemistry es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Indium selenide es_ES
dc.subject High-pressure es_ES
dc.subject Raman es_ES
dc.subject Ab initio es_ES
dc.subject X-ray diffraction es_ES
dc.subject Phase transition es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.title Experimental and Theoretical Studies on alfa-In2Se3 at High Pressure es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1021/acs.inorgchem.8b00778 es_ES
dc.rights.accessRights Abierto es_ES
dc.date.embargoEndDate 2019-07-16 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. Instituto de Diseño para la Fabricación y Producción Automatizada - Institut de Disseny per a la Fabricació i Producció Automatitzada es_ES
dc.description.bibliographicCitation Vilaplana Cerda, RI.; Gallego-Parra, S.; Jorge-Montero, A.; Rodríguez-Hernández, P.; Muñoz, A.; Errandonea, D.; Segura, A.... (2018). Experimental and Theoretical Studies on alfa-In2Se3 at High Pressure. Inorganic Chemistry. 57:8241-8252. doi:10.1021/acs.inorgchem.8b00778 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://doi.org/10.1021/acs.inorgchem.8b00778 es_ES
dc.description.upvformatpinicio 8241 es_ES
dc.description.upvformatpfin 8252 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 57 es_ES
dc.identifier.pmid 29944355
dc.relation.pasarela S\365442 es_ES
dc.contributor.funder Agencia Estatal de Investigación es_ES
dc.contributor.funder Ministerio de Economía y Competitividad es_ES


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