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High-pressure study of ScVO4 by Raman scattering and ab initio calculations

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High-pressure study of ScVO4 by Raman scattering and ab initio calculations

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dc.contributor.author Panchal, V. es_ES
dc.contributor.author Manjón Herrera, Francisco Javier es_ES
dc.contributor.author Errandonea, D. es_ES
dc.contributor.author Rodriguez-Hernandez, P. es_ES
dc.contributor.author López-Solano, J. es_ES
dc.contributor.author Muñoz, A. es_ES
dc.contributor.author Achary, S.N. es_ES
dc.contributor.author Tyagi, A.K. es_ES
dc.date.accessioned 2015-03-20T09:55:37Z
dc.date.available 2015-03-20T09:55:37Z
dc.date.issued 2011-02-25
dc.identifier.issn 1098-0121
dc.identifier.uri http://hdl.handle.net/10251/48137
dc.description.abstract We report results of experimental and theoretical lattice-dynamics studies on scandium orthovanadate up to 35 GPa. Raman-active modes of the low-pressure zircon phase are measured up to 8.2 GPa, where the onset of an irreversible zircon-to-scheelite phase transition is detected. Raman-active modes in the scheelite structure are observed up to 16.5 GPa. Beyond 18.2 GPa we detected a gradual splitting of the Eg modes of the scheelite phase, indicating the onset of a second phase transition. Raman symmetries, frequencies, and pressure coefficients in the three phases of ScVO4 are discussed in the light of ab initio lattice-dynamics calculations that support the experimental results. The results on all the three phases of ScVO4 are compared with those previously reported for related orthovanadates. es_ES
dc.description.sponsorship We acknowledge the financial support of the Spanish MCYT under Grants No. MAT2007-65990-C03-01/03, No. MAT2010-21270-C04-01/03/04, and No. CSD2007-00045, and the computation time provided by the Red Espanola de Supercomputacion and the supercomputer Atlante. F.J.M. acknowledges also financial support from "Vicerrectorado de Innovacion y Desarrollo de la UPV" (No. PAID-05-2009 through Project No. UPV2010-0096). Some of the authors are members of the MALTA Consolider Team. en_EN
dc.language Inglés es_ES
dc.publisher American Physical Society es_ES
dc.relation.ispartof Physical Review B es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject X-Ray Diffraction es_ES
dc.subject Augmented-wave method es_ES
dc.subject Scheelite structure es_ES
dc.subject Phase-transition es_ES
dc.subject Crystals es_ES
dc.subject Oxygen es_ES
dc.subject Luminescence es_ES
dc.subject Spectroscopy es_ES
dc.subject Spectra es_ES
dc.subject Zircon es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.title High-pressure study of ScVO4 by Raman scattering and ab initio calculations es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1103/PhysRevB.83.064111
dc.relation.projectID info:eu-repo/grantAgreement/MEC//MAT2007-65990-C03-01/ES/SINTESIS Y CARACTERIZACION DE NUEVOS MATERIALES DE INTERES TECNOLOGICO BAJO CONDICIONES EXTREMAS DE PRESION Y TEMPERATURA: PROPIEDADES ESTRUCTURALES, OPTICAS, ELECTRONICAS Y DINAMICA DE RED./ / es_ES
dc.relation.projectID info:eu-repo/grantAgreement/UPV//PAID-05-2009/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/UPV//UPV2010-0096/ 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/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.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 Panchal, V.; Manjón Herrera, FJ.; Errandonea, D.; Rodriguez-Hernandez, P.; López-Solano, J.; Muñoz, A.; Achary, S.... (2011). High-pressure study of ScVO4 by Raman scattering and ab initio calculations. Physical Review B. 83(6):641111-1-64111-10. https://doi.org/10.1103/PhysRevB.83.064111 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://journals.aps.org/prb/pdf/10.1103/PhysRevB.83.064111 es_ES
dc.description.upvformatpinicio 641111-1 es_ES
dc.description.upvformatpfin 64111-10 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 83 es_ES
dc.description.issue 6 es_ES
dc.relation.senia 206491
dc.identifier.eissn 1550-235X
dc.contributor.funder Universitat Politècnica de València es_ES
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