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Structural, elastic and vibrational properties of nanocrystalline lutetium gallium garnet under high pressure

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Structural, elastic and vibrational properties of nanocrystalline lutetium gallium garnet under high pressure

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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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