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

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

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dc.contributor.author Garg, Alka B. es_ES
dc.contributor.author Errandonea, Daniel es_ES
dc.contributor.author Popescu, Catalin es_ES
dc.contributor.author Martínez-García, Domingo es_ES
dc.contributor.author Pellicer Porres, Julio es_ES
dc.contributor.author Rodríguez-Hernández, Plácida es_ES
dc.contributor.author Muñoz, Alfonso es_ES
dc.contributor.author Botella, Pablo es_ES
dc.contributor.author Cuenca Gotor, Vanesa Paula es_ES
dc.contributor.author Sans-Tresserras, Juan Ángel es_ES
dc.date.accessioned 2020-07-30T03:33:53Z
dc.date.available 2020-07-30T03:33:53Z
dc.date.issued 2017-05-01 es_ES
dc.identifier.issn 0020-1669 es_ES
dc.identifier.uri http://hdl.handle.net/10251/148862
dc.description "This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/page/policy/articlesonrequest/index.html" es_ES
dc.description.abstract [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. es_ES
dc.description.sponsorship 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. es_ES
dc.language Inglés es_ES
dc.publisher American Chemical Society es_ES
dc.relation MINECO/MAT2016-75586-C4-1-P es_ES
dc.relation MINECO/MAT2016-75586-C4-3-P es_ES
dc.relation MINECO/MAT2013-46649-C4-4-P es_ES
dc.relation MINECO/MAT2013-46649-C4-2-P es_ES
dc.relation MINECO/MAT2013-46649-C4-3-P es_ES
dc.relation MINECO/MAT2016-75586-C4-2-P es_ES
dc.relation MINECO/MAT2015-71070-REDC es_ES
dc.relation MINECO/MAT2013-46649-C4-1-P es_ES
dc.relation MINISTERIO DE ECONOMIA INDUSTRIA Y COMPETITIVIDAD /RYC-2015-17482 es_ES
dc.relation.ispartof Inorganic Chemistry es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject X-Ray-Diffraction es_ES
dc.subject Initio molecular-dynamics es_ES
dc.subject Total-Energy calculations es_ES
dc.subject Wave basis-set es_ES
dc.subject Ab-Initio es_ES
dc.subject Raman-Scattering es_ES
dc.subject Crystal es_ES
dc.subject Stability es_ES
dc.subject Synchrotron es_ES
dc.subject Efficiency es_ES
dc.subject.classification TEORIA DE LA SEÑAL Y COMUNICACIONES es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.title Pressure-Driven Isostructural Phase Transition in InNbO4: In Situ Experimental and Theoretical Investigations es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1021/acs.inorgchem.7b00437 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. Departamento de Comunicaciones - Departament de Comunicacions es_ES
dc.description.bibliographicCitation Garg, AB.; Errandonea, D.; Popescu, C.; Martínez-García, D.; Pellicer Porres, J.; Rodríguez-Hernández, P.; Muñoz, A.... (2017). Pressure-Driven Isostructural Phase Transition in InNbO4: In Situ Experimental and Theoretical Investigations. Inorganic Chemistry. 56(9):5420-5430. https://doi.org/10.1021/acs.inorgchem.7b00437 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion https://doi.org/10.1021/acs.inorgchem.7b00437 es_ES
dc.description.upvformatpinicio 5420 es_ES
dc.description.upvformatpfin 5430 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 56 es_ES
dc.description.issue 9 es_ES
dc.identifier.pmid 28422488 es_ES
dc.relation.pasarela S\355867 es_ES
dc.contributor.funder Agencia Estatal de Investigación es_ES
dc.contributor.funder European Regional Development Fund es_ES
dc.contributor.funder Ministerio de Economía y Competitividad es_ES
dc.contributor.funder Ministerio de Economía, Industria y Competitividad es_ES


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