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Structural, Vibrational, and Elastic Properties of Yttrium Orthoaluminate Nanoperovskite at High Pressures

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Structural, Vibrational, and Elastic Properties of Yttrium Orthoaluminate Nanoperovskite at High Pressures

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dc.contributor.author Hernández-Rodríguez, M.A. es_ES
dc.contributor.author Monteseguro, V. es_ES
dc.contributor.author Lozano-Gorrín, A.D. es_ES
dc.contributor.author Manjón, Francisco-Javier es_ES
dc.contributor.author González-Platas, J. es_ES
dc.contributor.author Rodríguez-Hernández, Plácida es_ES
dc.contributor.author Muñoz, Alfonso es_ES
dc.contributor.author Lavin, V. es_ES
dc.contributor.author Martín, I.R. es_ES
dc.contributor.author Rodriguez-Mendoza, U.R. es_ES
dc.date.accessioned 2020-07-23T03:31:13Z
dc.date.available 2020-07-23T03:31:13Z
dc.date.issued 2017-07-20 es_ES
dc.identifier.issn 1932-7447 es_ES
dc.identifier.uri http://hdl.handle.net/10251/148519
dc.description "This document is the Accepted Manuscript version of a Published Work that appeared in final form in The 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://pubs.acs.org/page/policy/articlesonrequest/index.html." es_ES
dc.description.abstract [EN] The structural and vibrational properties of nanocrystalline yttrium orthoaluminate perovskite (YAlO3) under compression have been experimentally studied. Experimental results have been compared to ab initio simulations of. bulk YAlO3, in the framework of the density functional theory. Furthermore, they have been complemented with an ab initio study of its elastic properties at different pressures. Calculated total and partial phonon density of states have allowed us to understand the contribution of the different atoms and structural units, YO12 dodecahedra and AlO6 octahedra, to the vibrational modes. The calculated infrared-active modes and their pressure dependence are also reported. Finally, the pressure dependences of the, elastic constants and the mechanical stability of the perovskite structure have been analyzed in detail, showing that this phase is mechanically stable until 92 GPa. In fact, experimental results up to 30 GPa show no evidence of any phase transition. A previously proposed possible phase transition in YAlO3 above 80 GPa is also discussed. es_ES
dc.description.sponsorship This research was partially supported by MINECO (MAT2013-46649-C4-2/3/4-P, MAT2015-71070-REDC, and MAT2016-75586-C4-2/3/4-P) and by EU-FEDER funds. M.A.H.-R. thanks MINECO for an FPI grant (BES-2014-068666). es_ES
dc.language Inglés es_ES
dc.publisher American Chemical Society es_ES
dc.relation.ispartof The Journal of Physical Chemistry C es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Induced phase-transition es_ES
dc.subject Thermodynamic properties es_ES
dc.subject Crystal-Structure es_ES
dc.subject Raman-Spectra es_ES
dc.subject Ab-Initio es_ES
dc.subject Spectroscopic properties es_ES
dc.subject Scintillation properties es_ES
dc.subject Czochralski growth es_ES
dc.subject Lattice-Dynamics es_ES
dc.subject Gallium Garnet es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.title Structural, Vibrational, and Elastic Properties of Yttrium Orthoaluminate Nanoperovskite at High Pressures es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1021/acs.jpcc.7b04245 es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2016-75586-C4-3-P/ES/ESTUDIO AB INITIO DE COMPUESTOS ABX4, ABO3, A2X3, PEROVSKITAS Y NANOMATERIALES BAJO CONDICIONES EXTREMAS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2013-46649-C4-4-P/ES/NANO-GRANATES DOPADOS CON IONES DE TIERRAS RARAS BAJO CONDICIONES EXTREMAS PARA APLICACIONES EN FOTONICA Y SENSORES/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2016-75586-C4-4-P/ES/CARACTERIZACION DE NANO-PEROVSKITAS DE OXIDOS Y FLUORUROS DOPADOS CON IONES LUMINISCENTES EN CONDICIONES EXTREMAS; APLICACION EN SISTEMAS FOTONICOS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//BES-2014-068666/ES/BES-2014-068666/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2015-71070-REDC/ES/MATERIA A ALTA PRESION. MALTA-CONSOLIDER TEAM/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2013-46649-C4-2-P/ES/OXIDOS METALICOS ABO3 EN CONDICIONES EXTREMAS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2013-46649-C4-3-P/ES/ESTUDIO AB INITIO DE OXIDO METALICOS, MATERIALES Y NANOMATERIALES BAJO CONDICIONES EXTREMAS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2016-75586-C4-2-P/ES/COMPUESTOS ABO3 Y A2X3 EN CONDICIONES EXTREMAS DE PRESION Y TEMPERATURA/ 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.description.bibliographicCitation Hernández-Rodríguez, M.; Monteseguro, V.; Lozano-Gorrín, A.; Manjón, F.; González-Platas, J.; Rodríguez-Hernández, P.; Muñoz, A.... (2017). Structural, Vibrational, and Elastic Properties of Yttrium Orthoaluminate Nanoperovskite at High Pressures. The Journal of Physical Chemistry C. 121(28):15353-15367. https://doi.org/10.1021/acs.jpcc.7b04245 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion https://doi.org/10.1021/acs.jpcc.7b04245 es_ES
dc.description.upvformatpinicio 15353 es_ES
dc.description.upvformatpfin 15367 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 121 es_ES
dc.description.issue 28 es_ES
dc.relation.pasarela S\351911 es_ES
dc.contributor.funder European Regional Development Fund es_ES
dc.contributor.funder Ministerio de Economía y Competitividad es_ES


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