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

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 i...

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Autores: Panchal, V., Errandonea, D., Rodriguez-Hernandez, P., López-Solano, J., Muñoz, A., Achary, S.N., Tyagi, A.K., Manjón, Francisco-Javier|||0000-0002-3926-1705
Tipo de recurso: artículo
Fecha de publicación:2011
País:España
Institución:Universitat Politècnica de València (UPV)
Repositorio:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
Idioma:inglés
OAI Identifier:oai:riunet.upv.es:10251/48137
Acceso en línea:https://riunet.upv.es/handle/10251/48137
Access Level:acceso abierto
Palabra clave:X-Ray Diffraction
Augmented-wave method
Scheelite structure
Phase-transition
Crystals
Oxygen
Luminescence
Spectroscopy
Spectra
Zircon
FISICA APLICADA
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spelling High-pressure study of ScVO4 by Raman scattering and ab initio calculationsPanchal, V.Errandonea, D.Rodriguez-Hernandez, P.López-Solano, J.Muñoz, A.Achary, S.N.Tyagi, A.K.Manjón, Francisco-Javier|||0000-0002-3926-1705X-Ray DiffractionAugmented-wave methodScheelite structurePhase-transitionCrystalsOxygenLuminescenceSpectroscopySpectraZirconFISICA APLICADAWe 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.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.American Physical SocietyDepartamento de Física AplicadaEscuela Técnica Superior de Ingeniería Aeroespacial y Diseño IndustrialInstituto de Diseño para la Fabricación y Producción AutomatizadaUniversitat Politècnica de ValènciaRepositorio Institucional de la Universitat Politècnica de València Riunet20112011-02-25journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfapplication/pdfhttps://riunet.upv.es/handle/10251/48137reponame:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valénciainstname:Universitat Politècnica de València (UPV)InglésengMinisterio de Educación y Ciencia https://doi.org/10.13039/501100008743 MAT2007-65990-C03-01 SINTESIS Y CARACTERIZACION DE NUEVOS MATERIALES DE INTERES TECNOLOGICO BAJO CONDICIONES EXTREMAS DE PRESION Y TEMPERATURA: PROPIEDADES ESTRUCTURALES, OPTICAS, ELECTRONICAS Y DINAMICA DE RED.Universitat Politècnica de València https://doi.org/10.13039/501100004233 PAID-05-2009Universitat Politècnica de València https://doi.org/10.13039/501100004233 UPV2010-0096Ministerio de Educación y Ciencia https://doi.org/10.13039/501100008743 CSD2007-00045 MATERIA A ALTA PRESIONMinisterio de Ciencia e Innovación http://dx.doi.org/10.13039/501100004837 MAT2010-21270-C04-03 MATERIALES, NANOMATERIALES Y AGREGRADOS BAJO CONDICIONES EXTREMAS. PROPIEDADES ELECTRONICAS Y DINAMICAS DESDE METODOS AB INITIOMinisterio de Ciencia e Innovación http://dx.doi.org/10.13039/501100004837 MAT2010-21270-C04-04 CRECIMIENTO Y CARACTERIZACION DE NANOESTRUCTURAS DE OXIDOS METALICOS BAJO ALTAS PRESIONESopen accesshttp://purl.org/coar/access_right/c_abf2Reserva de todos los derechoshttp://rightsstatements.org/vocab/InC/1.0/info:eu-repo/semantics/openAccessoai:riunet.upv.es:10251/481372026-06-13T07:49:27Z
dc.title.none.fl_str_mv High-pressure study of ScVO4 by Raman scattering and ab initio calculations
title High-pressure study of ScVO4 by Raman scattering and ab initio calculations
spellingShingle High-pressure study of ScVO4 by Raman scattering and ab initio calculations
Panchal, V.
X-Ray Diffraction
Augmented-wave method
Scheelite structure
Phase-transition
Crystals
Oxygen
Luminescence
Spectroscopy
Spectra
Zircon
FISICA APLICADA
title_short High-pressure study of ScVO4 by Raman scattering and ab initio calculations
title_full High-pressure study of ScVO4 by Raman scattering and ab initio calculations
title_fullStr High-pressure study of ScVO4 by Raman scattering and ab initio calculations
title_full_unstemmed High-pressure study of ScVO4 by Raman scattering and ab initio calculations
title_sort High-pressure study of ScVO4 by Raman scattering and ab initio calculations
dc.creator.none.fl_str_mv Panchal, V.
Errandonea, D.
Rodriguez-Hernandez, P.
López-Solano, J.
Muñoz, A.
Achary, S.N.
Tyagi, A.K.
Manjón, Francisco-Javier|||0000-0002-3926-1705
author Panchal, V.
author_facet Panchal, V.
Errandonea, D.
Rodriguez-Hernandez, P.
López-Solano, J.
Muñoz, A.
Achary, S.N.
Tyagi, A.K.
Manjón, Francisco-Javier|||0000-0002-3926-1705
author_role author
author2 Errandonea, D.
Rodriguez-Hernandez, P.
López-Solano, J.
Muñoz, A.
Achary, S.N.
Tyagi, A.K.
Manjón, Francisco-Javier|||0000-0002-3926-1705
author2_role author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Departamento de Física Aplicada
Escuela Técnica Superior de Ingeniería Aeroespacial y Diseño Industrial
Instituto de Diseño para la Fabricación y Producción Automatizada
Universitat Politècnica de València
Repositorio Institucional de la Universitat Politècnica de València Riunet
dc.subject.none.fl_str_mv X-Ray Diffraction
Augmented-wave method
Scheelite structure
Phase-transition
Crystals
Oxygen
Luminescence
Spectroscopy
Spectra
Zircon
FISICA APLICADA
topic X-Ray Diffraction
Augmented-wave method
Scheelite structure
Phase-transition
Crystals
Oxygen
Luminescence
Spectroscopy
Spectra
Zircon
FISICA APLICADA
description 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.
publishDate 2011
dc.date.none.fl_str_mv 2011
2011-02-25
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://riunet.upv.es/handle/10251/48137
url https://riunet.upv.es/handle/10251/48137
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Ministerio de Educación y Ciencia https://doi.org/10.13039/501100008743 MAT2007-65990-C03-01 SINTESIS Y CARACTERIZACION DE NUEVOS MATERIALES DE INTERES TECNOLOGICO BAJO CONDICIONES EXTREMAS DE PRESION Y TEMPERATURA: PROPIEDADES ESTRUCTURALES, OPTICAS, ELECTRONICAS Y DINAMICA DE RED.
Universitat Politècnica de València https://doi.org/10.13039/501100004233 PAID-05-2009
Universitat Politècnica de València https://doi.org/10.13039/501100004233 UPV2010-0096
Ministerio de Educación y Ciencia https://doi.org/10.13039/501100008743 CSD2007-00045 MATERIA A ALTA PRESION
Ministerio de Ciencia e Innovación http://dx.doi.org/10.13039/501100004837 MAT2010-21270-C04-03 MATERIALES, NANOMATERIALES Y AGREGRADOS BAJO CONDICIONES EXTREMAS. PROPIEDADES ELECTRONICAS Y DINAMICAS DESDE METODOS AB INITIO
Ministerio de Ciencia e Innovación http://dx.doi.org/10.13039/501100004837 MAT2010-21270-C04-04 CRECIMIENTO Y CARACTERIZACION DE NANOESTRUCTURAS DE OXIDOS METALICOS BAJO ALTAS PRESIONES
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Reserva de todos los derechos
http://rightsstatements.org/vocab/InC/1.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Reserva de todos los derechos
http://rightsstatements.org/vocab/InC/1.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
instname:Universitat Politècnica de València (UPV)
instname_str Universitat Politècnica de València (UPV)
reponame_str RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
collection RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.300719

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