Pressure-Driven Isostructural Phase Transition in InNbO4: In Situ Experimental and Theoretical Investigations

[EN] The high-pressure behavior of technologically important visible-light photocatalytic semiconductor In.NbO4, adopting a monoclinic wolframite-type structure at ambient conditions, was investigated using synchrotron-based X-ray diffraction, Raman spectroscopic measurements, and first-principles c...

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Autores: Garg, Alka B., Errandonea, Daniel, Popescu, Catalin, Martínez-García, Domingo, Pellicer Porres, Julio, Rodríguez-Hernández, Plácida, Muñoz, Alfonso, Botella, Pablo, Cuenca-Gotor, Vanesa Paula|||0000-0003-0819-8528, Sans-Tresserras, Juan Ángel|||0000-0001-9047-3992
Formato: artículo
Fecha de publicación:2017
País:España
Recursos:Universitat Politècnica de València (UPV)
Repositorio:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
Idioma:inglés
OAI Identifier:oai:riunet.upv.es:10251/148862
Acesso em linha:https://riunet.upv.es/handle/10251/148862
Access Level:acceso abierto
Palavra-chave:X-Ray-Diffraction
Initio molecular-dynamics
Total-Energy calculations
Wave basis-set
Ab-Initio
Raman-Scattering
Crystal
Stability
Synchrotron
Efficiency
TEORIA DE LA SEÑAL Y COMUNICACIONES
FISICA APLICADA
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oai_identifier_str oai:riunet.upv.es:10251/148862
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network_name_str España
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dc.title.none.fl_str_mv Pressure-Driven Isostructural Phase Transition in InNbO4: In Situ Experimental and Theoretical Investigations
title Pressure-Driven Isostructural Phase Transition in InNbO4: In Situ Experimental and Theoretical Investigations
spellingShingle Pressure-Driven Isostructural Phase Transition in InNbO4: In Situ Experimental and Theoretical Investigations
Garg, Alka B.
X-Ray-Diffraction
Initio molecular-dynamics
Total-Energy calculations
Wave basis-set
Ab-Initio
Raman-Scattering
Crystal
Stability
Synchrotron
Efficiency
TEORIA DE LA SEÑAL Y COMUNICACIONES
FISICA APLICADA
title_short Pressure-Driven Isostructural Phase Transition in InNbO4: In Situ Experimental and Theoretical Investigations
title_full Pressure-Driven Isostructural Phase Transition in InNbO4: In Situ Experimental and Theoretical Investigations
title_fullStr Pressure-Driven Isostructural Phase Transition in InNbO4: In Situ Experimental and Theoretical Investigations
title_full_unstemmed Pressure-Driven Isostructural Phase Transition in InNbO4: In Situ Experimental and Theoretical Investigations
title_sort Pressure-Driven Isostructural Phase Transition in InNbO4: In Situ Experimental and Theoretical Investigations
dc.creator.none.fl_str_mv Garg, Alka B.
Errandonea, Daniel
Popescu, Catalin
Martínez-García, Domingo
Pellicer Porres, Julio
Rodríguez-Hernández, Plácida
Muñoz, Alfonso
Botella, Pablo
Cuenca-Gotor, Vanesa Paula|||0000-0003-0819-8528
Sans-Tresserras, Juan Ángel|||0000-0001-9047-3992
author Garg, Alka B.
author_facet Garg, Alka B.
Errandonea, Daniel
Popescu, Catalin
Martínez-García, Domingo
Pellicer Porres, Julio
Rodríguez-Hernández, Plácida
Muñoz, Alfonso
Botella, Pablo
Cuenca-Gotor, Vanesa Paula|||0000-0003-0819-8528
Sans-Tresserras, Juan Ángel|||0000-0001-9047-3992
author_role author
author2 Errandonea, Daniel
Popescu, Catalin
Martínez-García, Domingo
Pellicer Porres, Julio
Rodríguez-Hernández, Plácida
Muñoz, Alfonso
Botella, Pablo
Cuenca-Gotor, Vanesa Paula|||0000-0003-0819-8528
Sans-Tresserras, Juan Ángel|||0000-0001-9047-3992
author2_role author
author
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
Agencia Estatal de Investigación
European Regional Development Fund
Ministerio de Economía y Competitividad
Repositorio Institucional de la Universitat Politècnica de València Riunet
dc.subject.none.fl_str_mv X-Ray-Diffraction
Initio molecular-dynamics
Total-Energy calculations
Wave basis-set
Ab-Initio
Raman-Scattering
Crystal
Stability
Synchrotron
Efficiency
TEORIA DE LA SEÑAL Y COMUNICACIONES
FISICA APLICADA
topic X-Ray-Diffraction
Initio molecular-dynamics
Total-Energy calculations
Wave basis-set
Ab-Initio
Raman-Scattering
Crystal
Stability
Synchrotron
Efficiency
TEORIA DE LA SEÑAL Y COMUNICACIONES
FISICA APLICADA
description [EN] The high-pressure behavior of technologically important visible-light photocatalytic semiconductor In.NbO4, adopting a monoclinic wolframite-type structure at ambient conditions, was investigated using synchrotron-based X-ray diffraction, Raman spectroscopic measurements, and first-principles calculations. The experimental results indicate the occurrence of a pressure-induced isostructural phase transition in the studied compound beyond 10.8 GPa. The large volume collapse associated with the phase transition and the coexistence of two phases observed over a wide range of pressure shows the nature of transition to be first-order. There is an increase in the oxygen anion coordination number around In and Nb cations from six to eight at the phase transition. The ambient-pressure phase has been recovered on pressure release. The experimental pressure volume data when fitted to a Birch-Murnaghan equation of states yields the value of ambient pressure bulk modulus as 179(2) and 231(4) GPa for the low and high-pressure phases, respectively. The pressure dependence of the Raman mode frequencies and Gruneisen parameters was determined for both phases by experimental and theoretical methods. The same information is obtained for the infrared modes from first-principles calculations. Results from theoretical calculations corroborate the experimental findings. They also provide information on the compressibility of interatomic bonds, which is correlated with the macroscopic properties of InNbO4.
publishDate 2017
dc.date.none.fl_str_mv 2017
2017-05-01
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/10251/148862
url https://riunet.upv.es/handle/10251/148862
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2016-75586-C4-1-P OXIDOS METALICOS BAJO CONDICIONES EXTREMAS: SINTESIS Y CARACTERIZACION DE MATERIALES EN VOLUMEN, NANOCRISTALES Y CAPAS DELGADAS CON APLICACIONES TECNOLOGICAS
Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2016-75586-C4-3-P ESTUDIO AB INITIO DE COMPUESTOS ABX4, ABO3, A2X3, PEROVSKITAS Y NANOMATERIALES BAJO CONDICIONES EXTREMAS
Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2013-46649-C4-4-P NANO-GRANATES DOPADOS CON IONES DE TIERRAS RARAS BAJO CONDICIONES EXTREMAS PARA APLICACIONES EN FOTONICA Y SENSORES
Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2013-46649-C4-2-P OXIDOS METALICOS ABO3 EN CONDICIONES EXTREMAS
Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2013-46649-C4-3-P ESTUDIO AB INITIO DE OXIDO METALICOS, MATERIALES Y NANOMATERIALES BAJO CONDICIONES EXTREMAS
Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2016-75586-C4-2-P COMPUESTOS ABO3 Y A2X3 EN CONDICIONES EXTREMAS DE PRESION Y TEMPERATURA
Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2015-71070-REDC MATERIA A ALTA PRESION. MALTA-CONSOLIDER TEAM
Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2013-46649-C4-1-P ORTOVANADATOS BAJO CONDICIONES EXTREMAS: SINTESIS Y CARACTERIZACION DE MATERIALES EN VOLUMEN Y NANOCRISTALES CON APLICACIONES TECNOLOGICAS
Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 RYC-2015-17482 RYC-2015-17482
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 Chemical Society
publisher.none.fl_str_mv American Chemical 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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spelling Pressure-Driven Isostructural Phase Transition in InNbO4: In Situ Experimental and Theoretical InvestigationsGarg, Alka B.Errandonea, DanielPopescu, CatalinMartínez-García, DomingoPellicer Porres, JulioRodríguez-Hernández, PlácidaMuñoz, AlfonsoBotella, PabloCuenca-Gotor, Vanesa Paula|||0000-0003-0819-8528Sans-Tresserras, Juan Ángel|||0000-0001-9047-3992X-Ray-DiffractionInitio molecular-dynamicsTotal-Energy calculationsWave basis-setAb-InitioRaman-ScatteringCrystalStabilitySynchrotronEfficiencyTEORIA DE LA SEÑAL Y COMUNICACIONESFISICA APLICADA[EN] The high-pressure behavior of technologically important visible-light photocatalytic semiconductor In.NbO4, adopting a monoclinic wolframite-type structure at ambient conditions, was investigated using synchrotron-based X-ray diffraction, Raman spectroscopic measurements, and first-principles calculations. The experimental results indicate the occurrence of a pressure-induced isostructural phase transition in the studied compound beyond 10.8 GPa. The large volume collapse associated with the phase transition and the coexistence of two phases observed over a wide range of pressure shows the nature of transition to be first-order. There is an increase in the oxygen anion coordination number around In and Nb cations from six to eight at the phase transition. The ambient-pressure phase has been recovered on pressure release. The experimental pressure volume data when fitted to a Birch-Murnaghan equation of states yields the value of ambient pressure bulk modulus as 179(2) and 231(4) GPa for the low and high-pressure phases, respectively. The pressure dependence of the Raman mode frequencies and Gruneisen parameters was determined for both phases by experimental and theoretical methods. The same information is obtained for the infrared modes from first-principles calculations. Results from theoretical calculations corroborate the experimental findings. They also provide information on the compressibility of interatomic bonds, which is correlated with the macroscopic properties of InNbO4.This research was supported by the Spanish Ministerio de Economia y Competitividad (MINECO), the Spanish Research Agency (AEI), and the European Fund for Regional Development (FEDER) under Grant Nos. MAT2013-46649-004-01/02/03-P, MAT2016-75586-C4-1/2/3-P, and MAT2015-71070-REDC (MALTA Consolider). J.A.S. acknowledges financial support through the Ramon y Cajal Fellowship.American Chemical SocietyDepartamento de Física AplicadaEscuela Técnica Superior de Ingeniería Aeroespacial y Diseño IndustrialInstituto de Diseño para la Fabricación y Producción AutomatizadaAgencia Estatal de InvestigaciónEuropean Regional Development FundMinisterio de Economía y CompetitividadRepositorio Institucional de la Universitat Politècnica de València Riunet20172017-05-01journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfapplication/pdfhttps://riunet.upv.es/handle/10251/148862reponame:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valénciainstname:Universitat Politècnica de València (UPV)InglésengMinisterio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2016-75586-C4-1-P OXIDOS METALICOS BAJO CONDICIONES EXTREMAS: SINTESIS Y CARACTERIZACION DE MATERIALES EN VOLUMEN, NANOCRISTALES Y CAPAS DELGADAS CON APLICACIONES TECNOLOGICASMinisterio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2016-75586-C4-3-P ESTUDIO AB INITIO DE COMPUESTOS ABX4, ABO3, A2X3, PEROVSKITAS Y NANOMATERIALES BAJO CONDICIONES EXTREMASMinisterio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2013-46649-C4-4-P NANO-GRANATES DOPADOS CON IONES DE TIERRAS RARAS BAJO CONDICIONES EXTREMAS PARA APLICACIONES EN FOTONICA Y SENSORESMinisterio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2013-46649-C4-2-P OXIDOS METALICOS ABO3 EN CONDICIONES EXTREMASMinisterio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2013-46649-C4-3-P ESTUDIO AB INITIO DE OXIDO METALICOS, MATERIALES Y NANOMATERIALES BAJO CONDICIONES EXTREMASMinisterio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2016-75586-C4-2-P COMPUESTOS ABO3 Y A2X3 EN CONDICIONES EXTREMAS DE PRESION Y TEMPERATURAMinisterio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2015-71070-REDC MATERIA A ALTA PRESION. MALTA-CONSOLIDER TEAMMinisterio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2013-46649-C4-1-P ORTOVANADATOS BAJO CONDICIONES EXTREMAS: SINTESIS Y CARACTERIZACION DE MATERIALES EN VOLUMEN Y NANOCRISTALES CON APLICACIONES TECNOLOGICASMinisterio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 RYC-2015-17482 RYC-2015-17482open 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:10251/1488622026-06-13T07:49:27Z
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