Band-Gap Energy and Electronic d-d Transitions of NiWO4 Studied under High-Pressure Conditions

[EN] We report an extensivestudy of the optical and structural propertiesof NiWO4 combining experiments and density functional theorycalculations. We have obtained accurate information on the pressureeffect on the crystal structure determining the equation of stateand compressibility tensor. We have...

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Autores: Errandonea, Daniel, Rodriguéz, Fernando, Vie Giner, David, Garg, Siddhi, Nayak, Bishnupriya, Garg, Nandini, Singh, Jaspreet, Kanchana, Venkatakrishnan, Vaitheeswaran, Ganapathy, Vilaplana Cerda, Rosario Isabel|||0000-0003-0504-2157
Tipo de recurso: artículo
Fecha de publicación:2023
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:10251/212065
Acceso en línea:https://riunet.upv.es/handle/10251/212065
Access Level:acceso abierto
Palabra clave:Band -gap energy
High pressure
FISICA APLICADA
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dc.title.none.fl_str_mv Band-Gap Energy and Electronic d-d Transitions of NiWO4 Studied under High-Pressure Conditions
title Band-Gap Energy and Electronic d-d Transitions of NiWO4 Studied under High-Pressure Conditions
spellingShingle Band-Gap Energy and Electronic d-d Transitions of NiWO4 Studied under High-Pressure Conditions
Errandonea, Daniel
Band -gap energy
High pressure
FISICA APLICADA
title_short Band-Gap Energy and Electronic d-d Transitions of NiWO4 Studied under High-Pressure Conditions
title_full Band-Gap Energy and Electronic d-d Transitions of NiWO4 Studied under High-Pressure Conditions
title_fullStr Band-Gap Energy and Electronic d-d Transitions of NiWO4 Studied under High-Pressure Conditions
title_full_unstemmed Band-Gap Energy and Electronic d-d Transitions of NiWO4 Studied under High-Pressure Conditions
title_sort Band-Gap Energy and Electronic d-d Transitions of NiWO4 Studied under High-Pressure Conditions
dc.creator.none.fl_str_mv Errandonea, Daniel
Rodriguéz, Fernando
Vie Giner, David
Garg, Siddhi
Nayak, Bishnupriya
Garg, Nandini
Singh, Jaspreet
Kanchana, Venkatakrishnan
Vaitheeswaran, Ganapathy
Vilaplana Cerda, Rosario Isabel|||0000-0003-0504-2157
author Errandonea, Daniel
author_facet Errandonea, Daniel
Rodriguéz, Fernando
Vie Giner, David
Garg, Siddhi
Nayak, Bishnupriya
Garg, Nandini
Singh, Jaspreet
Kanchana, Venkatakrishnan
Vaitheeswaran, Ganapathy
Vilaplana Cerda, Rosario Isabel|||0000-0003-0504-2157
author_role author
author2 Rodriguéz, Fernando
Vie Giner, David
Garg, Siddhi
Nayak, Bishnupriya
Garg, Nandini
Singh, Jaspreet
Kanchana, Venkatakrishnan
Vaitheeswaran, Ganapathy
Vilaplana Cerda, Rosario Isabel|||0000-0003-0504-2157
author2_role author
author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Departamento de Física Aplicada
Escuela Politécnica Superior de Alcoy
Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica
Generalitat Valenciana
University of Hyderabad
Agencia Estatal de Investigación
Ministerio de Ciencia e Innovación
Ministerio de Economía y Competitividad
Department of Science and Technology, Ministry of Science and Technology, India
Repositorio Institucional de la Universitat Politècnica de València Riunet
dc.subject.none.fl_str_mv Band -gap energy
High pressure
FISICA APLICADA
topic Band -gap energy
High pressure
FISICA APLICADA
description [EN] We report an extensivestudy of the optical and structural propertiesof NiWO4 combining experiments and density functional theorycalculations. We have obtained accurate information on the pressureeffect on the crystal structure determining the equation of stateand compressibility tensor. We have also determined the pressure dependenceof the band gap finding that it decreases under compression becauseof the contribution of Ni 3d states to the top ofthe valence band. We report on the sub-band-gap optical spectrum ofNiWO(4) showing that the five bands observed at 0.95, 1.48,1.70, 2.40, and 2.70 eV correspond to crystal-field transitions withinthe 3d (8) (t (2g) (6) e (g) (2)) configurationof Ni2+. Their assignment, which remained controversialuntil now, has been resolved mainly by their pressure shifts. In additionto the transition energies, their pressure derivatives are differentin each band, allowing a clear band assignment. To conclude, we reportresistivity and Hall-effect measurements showing that NiWO4 is a p-type semiconductor with a resistivity thatdecreases as pressure increases.
publishDate 2023
dc.date.none.fl_str_mv 2023
2023-07-26
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/10251/212065
url https://riunet.upv.es/handle/10251/212065
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Agencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020 PID2019-106383GB-C41 OXIDOS Y METALES BAJO CONDICIONES EXTREMAS: SINTESIS Y CARACTERIZACION DE MATERIALES EN VOLUMEN Y NANOCRISTALES CON APLICACIONES TECNOLOGICAS
Agencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020 PID2019-106383GB-C42 SESQUIOXIDOS Y COMPUESTOS METAVALENTES BAJO CONDICIONES EXTREMAS
Agencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023 PID2021-127656NB-I00 FOTOLUMINISCENCIA AMPLIFICADA POR PLASMONES SUPERFICALES EN NANOMATERIALES DOPADOS CON LANTANIDOS SINTONIZADA MEDIANTE ALTA PRESION
Department of Science and Technology, Ministry of Science and Technology, India https://doi.org/10.13039/501100001409 SR%2FFST%2FPSI-215%2F2016
Generalitat Valenciana https://doi.org/10.13039/501100003359 CIPROM%2F2021%2F075
Generalitat Valenciana https://doi.org/10.13039/501100003359 MFA%2F2022%2F007
Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 RED2018-102612-T MALTA Consolider Team
Ministerio de Ciencia e Innovación http://dx.doi.org/10.13039/501100004837 PRTR-C17.I1
UoH UoH UoH-IoE-RC3-21-046
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Reconocimiento (by)
http://creativecommons.org/licenses/by/4.0/
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
Reconocimiento (by)
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 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 Band-Gap Energy and Electronic d-d Transitions of NiWO4 Studied under High-Pressure ConditionsErrandonea, DanielRodriguéz, FernandoVie Giner, DavidGarg, SiddhiNayak, BishnupriyaGarg, NandiniSingh, JaspreetKanchana, VenkatakrishnanVaitheeswaran, GanapathyVilaplana Cerda, Rosario Isabel|||0000-0003-0504-2157Band -gap energyHigh pressureFISICA APLICADA[EN] We report an extensivestudy of the optical and structural propertiesof NiWO4 combining experiments and density functional theorycalculations. We have obtained accurate information on the pressureeffect on the crystal structure determining the equation of stateand compressibility tensor. We have also determined the pressure dependenceof the band gap finding that it decreases under compression becauseof the contribution of Ni 3d states to the top ofthe valence band. We report on the sub-band-gap optical spectrum ofNiWO(4) showing that the five bands observed at 0.95, 1.48,1.70, 2.40, and 2.70 eV correspond to crystal-field transitions withinthe 3d (8) (t (2g) (6) e (g) (2)) configurationof Ni2+. Their assignment, which remained controversialuntil now, has been resolved mainly by their pressure shifts. In additionto the transition energies, their pressure derivatives are differentin each band, allowing a clear band assignment. To conclude, we reportresistivity and Hall-effect measurements showing that NiWO4 is a p-type semiconductor with a resistivity thatdecreases as pressure increases.D.E. acknowledges the financial support from the Generalitat Valenciana under grant nos. PROMETEO CIPROM/2021/075-GREENMAT and MFA/2022/007 and Spanish Ministerio de Ciencia e Innovacion and Agencia Estatal de Investigacion (MCIN/AEI/10.13039/501100011033) and the European Union under grant nos. PID2019-106383GB-41/42 and RED2018-102612-T (MALTA Consolider-Team network). This study forms part of the Advanced Materials program and is supported by MCIN with funding from European Union Next Generation EU (PRTR-C17.I1) and by the Generalitat Valenciana. F.R. acknowledges financial support from Projects PID2021-127656NB-I00 and MALTA-Consolider Team (RED2018-102612-T) from the State Research Agency of Spain, Ministry of Science and Innovation. The authors J.S. and V.K. would like to acknowledge IIT Hyderabad for computational facility. V.K. would like to acknowledge DST-FIST (SR/FST/PSI-215/2016) for the financial support. J.S. would like to acknowledge CSIR for the fellowship. G.V. would like to acknowledge Institute of Eminence, University of Hyderabad (UoH-IoE-RC3-21-046) for funding and CMSD University of Hyderabad for providing the computational facility. We thank Dr. Velaga Srihari and Smt. Vasanthi for helping with the data acquisition at BL11 beamline at INDUS2.American Chemical SocietyDepartamento de Física AplicadaEscuela Politécnica Superior de AlcoyCentro de Tecnologías Físicas: Acústica, Materiales y AstrofísicaGeneralitat ValencianaUniversity of HyderabadAgencia Estatal de InvestigaciónMinisterio de Ciencia e InnovaciónMinisterio de Economía y CompetitividadDepartment of Science and Technology, Ministry of Science and Technology, IndiaRepositorio Institucional de la Universitat Politècnica de València Riunet20232023-07-26journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://riunet.upv.es/handle/10251/212065reponame:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valénciainstname:Universitat Politècnica de València (UPV)InglésengAgencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020 PID2019-106383GB-C41 OXIDOS Y METALES BAJO CONDICIONES EXTREMAS: SINTESIS Y CARACTERIZACION DE MATERIALES EN VOLUMEN Y NANOCRISTALES CON APLICACIONES TECNOLOGICASAgencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020 PID2019-106383GB-C42 SESQUIOXIDOS Y COMPUESTOS METAVALENTES BAJO CONDICIONES EXTREMASAgencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023 PID2021-127656NB-I00 FOTOLUMINISCENCIA AMPLIFICADA POR PLASMONES SUPERFICALES EN NANOMATERIALES DOPADOS CON LANTANIDOS SINTONIZADA MEDIANTE ALTA PRESIONDepartment of Science and Technology, Ministry of Science and Technology, India https://doi.org/10.13039/501100001409 SR%2FFST%2FPSI-215%2F2016Generalitat Valenciana https://doi.org/10.13039/501100003359 CIPROM%2F2021%2F075Generalitat Valenciana https://doi.org/10.13039/501100003359 MFA%2F2022%2F007Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 RED2018-102612-T MALTA Consolider TeamMinisterio de Ciencia e Innovación http://dx.doi.org/10.13039/501100004837 PRTR-C17.I1UoH UoH UoH-IoE-RC3-21-046open accesshttp://purl.org/coar/access_right/c_abf2Reconocimiento (by)http://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:riunet.upv.es:10251/2120652026-06-13T07:49:27Z
score 15.812429

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