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Electronic and elastic properties of yttrium gallium garnet under pressure from ab initio studies

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Electronic and elastic properties of yttrium gallium garnet under pressure from ab initio studies

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dc.contributor.author Monteseguro, V. es_ES
dc.contributor.author Rodríguez-Hernández, P. es_ES
dc.contributor.author Lavín, V. es_ES
dc.contributor.author Manjón Herrera, Francisco Javier es_ES
dc.contributor.author Muñoz, A. es_ES
dc.date.accessioned 2015-04-02T11:07:04Z
dc.date.available 2015-04-02T11:07:04Z
dc.date.issued 2013-05-14
dc.identifier.issn 0021-8979
dc.identifier.uri http://hdl.handle.net/10251/48664
dc.description.abstract In this paper, we present an ab initio study within the framework of density functional theory employing the generalized gradient approximation applied to the study of the structural, elastic, and electronic properties of yttrium gallium garnet, Y3Ga5O12, under hydrostatic pressure. The calculated structural ground state properties are in good agreement with the available experimental data. Pressure dependence of the elastic constants and the mechanical stability are analysed up to 90 GPa, showing that the garnet is mechanically unstable above 84 GPa. We also present the electronic band structure calculations which show that upon compression the fundamental direct gap first increases up to 63 GPa and later monotonically decreases under pressure. (C) 2013 AIP Publishing LLC. es_ES
dc.description.sponsorship This work has been supported by Ministerio de Ciencia e Innovacion of Spain (MICINN) under the National Program of Materials (MAT2010-21270-C04-02/03/04) and the Consolider-Ingenio 2010 Program (MALTA CSD2007-0045), by the Vicerrectorado de Investigacion y Desarrollo of the Universitat Politecnica de Valencia (UPV2011-0914 PAID-05-11 and UPV2011-0966 PAID-06-11) and by the EU-FEDER funds. V. Monteseguro wishes to thank MICINN for the FPI Grant (BES-2011-044596). We thank the computer time provided by the Red Espanola de Supercomputacion (RES). en_EN
dc.language Inglés es_ES
dc.publisher American Institute of Physics (AIP) es_ES
dc.relation.ispartof Journal of Applied Physics es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Instabilities es_ES
dc.subject Y3AL5o12 es_ES
dc.subject Strain es_ES
dc.subject Oxide es_ES
dc.subject Yag es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.title Electronic and elastic properties of yttrium gallium garnet under pressure from ab initio studies es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1063/1.4804133
dc.relation.projectID info:eu-repo/grantAgreement/MICINN//MAT2010-21270-C04-02/ES/SINTESIS Y CARACTERIZACION DE MATERIALES CON IONES LUMINESCENTES BAJO CONDICIONES EXTREMAS DE PRESION Y TEMPERATURA/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/UPV//PAID-05-11-UPV2011-0914/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/UPV//PAID-06-11-UPV2011-0966/ 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/MICINN//MAT2010-21270-C04-03/ES/MATERIALES, NANOMATERIALES Y AGREGRADOS BAJO CONDICIONES EXTREMAS. PROPIEDADES ELECTRONICAS Y DINAMICAS DESDE METODOS AB INITIO/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MICINN//MAT2010-21270-C04-04/ES/CRECIMIENTO Y CARACTERIZACION DE NANOESTRUCTURAS DE OXIDOS METALICOS BAJO ALTAS PRESIONES/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MEC//CSD2007-0045/ES/ 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.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 Monteseguro, V.; Rodríguez-Hernández, P.; Lavín, V.; Manjón Herrera, FJ.; Muñoz, A. (2013). Electronic and elastic properties of yttrium gallium garnet under pressure from ab initio studies. Journal of Applied Physics. 113(18):183505-1-183505-8. https://doi.org/10.1063/1.4804133 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://dx.doi.org/10.1063/1.4804133 es_ES
dc.description.upvformatpinicio 183505-1 es_ES
dc.description.upvformatpfin 183505-8 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 113 es_ES
dc.description.issue 18 es_ES
dc.relation.senia 247012
dc.identifier.eissn 1089-7550
dc.contributor.funder Ministerio de Ciencia e Innovación es_ES
dc.contributor.funder Ministerio de Educación y Ciencia es_ES
dc.contributor.funder Universitat Politècnica de València es_ES
dc.contributor.funder European Regional Development Fund es_ES


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