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dc.contributor.author | Monteseguro, V. | es_ES |
dc.contributor.author | Rodriguez-Hernandez, P. | es_ES |
dc.contributor.author | Ortiz, H. M. | es_ES |
dc.contributor.author | Venkatramu, V. | es_ES |
dc.contributor.author | Manjón, F.J. | es_ES |
dc.contributor.author | Jayasankar, C. K. | es_ES |
dc.contributor.author | Lavin, V. | es_ES |
dc.contributor.author | Muñoz, A. | es_ES |
dc.date.accessioned | 2020-04-17T12:52:10Z | |
dc.date.available | 2020-04-17T12:52:10Z | |
dc.date.issued | 2015 | es_ES |
dc.identifier.issn | 1463-9076 | es_ES |
dc.identifier.uri | http://hdl.handle.net/10251/140972 | |
dc.description.abstract | [EN] An ab initio study of the structural, elastic and vibrational properties of the lutetium gallium garnet (Lu3Ga5O12) under pressure has been performed in the framework of the density functional theory, up to 95 GPa. Pressure dependence of the elastic constants and the mechanical stability are analyzed, showing that the garnet structure is mechanically unstable above 87 GPa. Lattice-dynamics calculations in bulk at different pressures have been performed and compared with Raman scattering measurements of the nanocrystalline Tm3+-doped Lu3Ga5O12 up to 60 GPa. The theoretical frequencies and pressure coefficients of the Raman active modes for bulk Lu3Ga5O12 are in good agreement with the experimental data measured for the nano-crystals. The contributions of the different atoms to the vibrational modes have been analyzed based on the calculated total and partial phonon density of states. The vibrational modes have been discussed in relation to the internal and external modes of the GaO4 tetrahedron and the GaO6 octahedron. The calculated infrared modes and their pressure dependence are also reported. Our results show that with this nano-garnet size the sample has essentially bulk properties. | es_ES |
dc.description.sponsorship | This work has been supported by Ministerio de Economia y Competitividad of Spain (MINECO) under the National Program of Materials (MAT2013-46649-C4-2/3/4-P) and the Consolider-Ingenio 2010 Program (MALTA CSD2007-00045) and by the EU-FEDER funds. V. Monteseguro, V. Lavin, and V. Venkatramu are also grateful to MINECO from Spain and Department of Science and Technology of India for financial support within the Indo-Spanish Joint Programme of Cooperation in Science and Technology (DST-INT-Spain-P-38-11/PRI-PIBIN-2011-1153). V. Monteseguro wishes to thank MICINN for the FPI grant (BES-2011-044596). F.J. Manjon acknowledges financial support from Generalitat Valenciana through project GVA-ACOMP-2013-012. V. Venkatramu is grateful to DAE-BRNS, Government of India, for the DAE Research Award for Young Scientist (No. 2010/20/34/5/BRNS/2223). | 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.classification | FISICA APLICADA | es_ES |
dc.title | Structural, elastic and vibrational properties of nanocrystalline lutetium gallium garnet under high pressure | es_ES |
dc.type | Artículo | es_ES |
dc.identifier.doi | 10.1039/c4cp05903d | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MINECO//DST-INT-Spain-P-38-11/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MINECO//PRI-PIBIN-2011-1153/ES/MATERIALES NANOCRISTALINOS CON IONES DE TIERRAS RARAS CON APLICACIONES EN FOTÓNICA Y SENSORES | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MICINN//BES-2011-044596/ES/BES-2011-044596/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/GVA//ACOMP%2F2013%2F012/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/BRNS//2010%2F20%2F34%2F5%2FBRNS%2F2223/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MEC//CSD2007-00045/ES/MATERIA A ALTA PRESION/ | 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.rights.accessRights | Cerrado | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Departamento de Física Aplicada - Departament de Física Aplicada | es_ES |
dc.description.bibliographicCitation | Monteseguro, V.; Rodriguez-Hernandez, P.; Ortiz, HM.; Venkatramu, V.; Manjón, F.; Jayasankar, CK.; Lavin, V.... (2015). Structural, elastic and vibrational properties of nanocrystalline lutetium gallium garnet under high pressure. Physical Chemistry Chemical Physics. 17(14):9454-9464. https://doi.org/10.1039/c4cp05903d | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | https://doi.org/10.1039/c4cp05903d | es_ES |
dc.description.upvformatpinicio | 9454 | es_ES |
dc.description.upvformatpfin | 9464 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 17 | es_ES |
dc.description.issue | 14 | es_ES |
dc.relation.pasarela | S\297716 | es_ES |
dc.contributor.funder | Generalitat Valenciana | es_ES |
dc.contributor.funder | Ministerio de Ciencia e Innovación | es_ES |
dc.contributor.funder | Ministerio de Economía y Competitividad | es_ES |
dc.contributor.funder | Board of Research in Nuclear Sciences, India | es_ES |
dc.contributor.funder | Department of Science and Technology, Ministry of Science and Technology, India | es_ES |
dc.contributor.funder | Ministerio de Educación y Ciencia | es_ES |
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