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Pbca-Type In2O3: the high-pressure post-corundum phase at room temperature

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Pbca-Type In2O3: the high-pressure post-corundum phase at room temperature

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dc.contributor.author García-Domene, B. es_ES
dc.contributor.author Sans Tresserras, Juan Ángel es_ES
dc.contributor.author Gomis, O. es_ES
dc.contributor.author Manjón Herrera, Francisco Javier es_ES
dc.contributor.author Ortiz, H. M. es_ES
dc.contributor.author Errandonea, Daniel es_ES
dc.contributor.author Santamaría Pérez, David es_ES
dc.contributor.author Martinez-Garcia, D. es_ES
dc.contributor.author Vilaplana Cerda, Rosario Isabel es_ES
dc.contributor.author Pereira, A. L. J. es_ES
dc.contributor.author Morales-Garcia, A. es_ES
dc.contributor.author Rodríguez Hernández, Plácida es_ES
dc.contributor.author Muñoz, Alfonso es_ES
dc.contributor.author Popescu, Catalin es_ES
dc.contributor.author Segura, A. es_ES
dc.date.accessioned 2015-12-02T11:43:24Z
dc.date.issued 2014-09-04
dc.identifier.issn 1932-7447
dc.identifier.uri http://hdl.handle.net/10251/58451
dc.description This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/jp5061599 es_ES
dc.description.abstract High-pressure powder X-ray diffraction and Raman scattering measurements in cubic bixbyite-type indium oxide (c-In2O3) have been performed at room temperature. On increasing pressure c-In2O3 undergoes a transition to the Rh2O3-II structure but on decreasing pressure Rh2O3-II-type In2O3 undergoes a transition to a previously unknown phase with Pbca space group which is isostructural to Rh2O3-III. On further decrease of pressure, we observed a phase transition to the metastable corundum-type In2O3 near room conditions. Recompression of the metastable corundum-type In2O3 at room temperature leads to a transition to the Rh2O3-III phase, thus showing that the Rh2O3-III phase is the post-corundum phase at room temperature. Our results are supported by theoretical ab initio calculations. Furthermore, they show that the Rh2O3-III phase could be present in other sesquioxides, thus prompting to a revision of the pressure-temperature phase diagrams of sesquioxides es_ES
dc.description.sponsorship Financial support by the Spanish MEC under Grant No. MAT2010-21270-C04-01/03/04, MAT2013-46649-C4-1/2/3-P, by MALTA Consolider Ingenio 2010 project (CSD2007-00045) and by Generalitat Valenciana (GVA-ACOMP-2013-012). Red Espanola de Supercomputacion (RES) and ALBA Synchrotron Light Source are also acknowledged. B.G.-D. and J.A.S. acknowledge financial support through the FPI program and Juan de la Cierva fellowship, respectively. We also thank J. L. Jorda for fruitful discussions. A.L.J.P. acknowledges financial support through Brazilian CNPq. A.S. expresses thanks to FEDER Grant UNLV10-3E-1253 for financial support. en_EN
dc.language Inglés es_ES
dc.publisher American Chemical Society es_ES
dc.relation Spanish MEC MAT2010-21270-C04-01/03/04 MAT2013-46649-C4-1/2/3-P es_ES
dc.relation MALTA Consolider Ingenio project CSD2007-00045 es_ES
dc.relation Generalitat Valenciana GVA-ACOMP-2013-012 es_ES
dc.relation FPI program es_ES
dc.relation Juan de la Cierva fellowship es_ES
dc.relation Brazilian CNPq es_ES
dc.relation FEDER UNLV10-3E-1253 es_ES
dc.relation.ispartof Journal of Physical Chemistry C es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Initio molecular-dynamics es_ES
dc.subject Total-Energy calculations es_ES
dc.subject Wave basis-set es_ES
dc.subject Ambient-pressure es_ES
dc.subject Rhombohedral IN2O3 es_ES
dc.subject Crystal-structure es_ES
dc.subject Transition es_ES
dc.subject Oxide es_ES
dc.subject Diffraction es_ES
dc.subject Synchrotron es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.title Pbca-Type In2O3: the high-pressure post-corundum phase at room temperature es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1021/jp5061599
dc.rights.accessRights Abierto 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.contributor.affiliation Universitat Politècnica de València. Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica - Centre de Tecnologies Físiques: Acústica, Materials i Astrofísica es_ES
dc.contributor.affiliation Universitat Politècnica de València. Departamento de Física Aplicada - Departament de Física Aplicada es_ES
dc.description.bibliographicCitation García-Domene, B.; Sans Tresserras, JÁ.; Gomis, O.; Manjón Herrera, FJ.; Ortiz, HM.; Errandonea, D.; Santamaría Pérez, D.... (2014). Pbca-Type In2O3: the high-pressure post-corundum phase at room temperature. Journal of Physical Chemistry C. 118(35):20545-20552. doi:10.1021/jp5061599 es_ES
dc.description.accrualMethod Senia es_ES
dc.relation.publisherversion http://dx.doi.org/10.1021/jp5061599 es_ES
dc.description.upvformatpinicio 20545 es_ES
dc.description.upvformatpfin 20552 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 118 es_ES
dc.description.issue 35 es_ES
dc.relation.senia 268901 es_ES
dc.identifier.eissn 1932-7455


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