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High-pressure crystal structure, lattice vibrations, and band structure of BiSbO4

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High-pressure crystal structure, lattice vibrations, and band structure of BiSbO4

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dc.contributor.author Errandonea, Daniel es_ES
dc.contributor.author Muñoz, Alfonso es_ES
dc.contributor.author Rodríguez-Hernández, Plácida es_ES
dc.contributor.author Gomis, O. es_ES
dc.contributor.author Achary, S. Nagabhusan es_ES
dc.contributor.author Popescu, Catalin es_ES
dc.contributor.author Patwe, Sadeque J. es_ES
dc.contributor.author Tyagi, Avesh J. es_ES
dc.date.accessioned 2017-06-13T12:06:22Z
dc.date.issued 2016-05-16
dc.identifier.issn 0020-1669
dc.identifier.uri http://hdl.handle.net/10251/82761
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://dx.doi.org/10.1021/acs.inorgchem.6b00503” es_ES
dc.description.abstract The high-pressure crystal structure, lattice-vibrations HP crystal structure, lattice vibrations, and band , and electronic band structure of BiSbO4 were studied by ab initio simulations. We also performed Raman spectroscopy, infrared spectroscopy, and diffuse-reflectance measurements, as well as synchrotron powder X-ray diffraction. High-pressure X-ray diffraction measurements show that the crystal structure of BiSbO4 remains stable up to at least 70 GPa, unlike other known MTO4-type ternary oxides. These experiments also give information on the pressure dependence of the unit-cell parameters. Calculations properly describe the crystal structure of BiSbO4 and the changes induced by pressure on it. They also predict a possible high-pressure phase. A room-temperature pressure volume equation of state is determined, and the effect of pressure on the coordination polyhedron of Bi and Sb is discussed. Raman- and infrared-active phonons were measured and calculated. In particular, calculations provide assignments for all the vibrational modes as well as their pressure dependence. In addition, the band structure and electronic density of states under pressure were also calculated. The calculations combined with the optical measurements allow us to conclude that BiSbO4 is an indirect-gap semiconductor, with an electronic band gap of 2.9(1) eV. Finally, the isothermal compressibility tensor for. BiSbO4 is given at 1.8 GPa. The experimental (theoretical) data revealed that the direction of maximum compressibility is in the (0 1 0) plane at similar to 33 degrees (38 degrees) to the c-axis and 47 degrees (42 degrees) to the a-axis. The reliability of the reported results is supported by the consistency between experiments and calculations. es_ES
dc.description.sponsorship Research supported by the Spanish government MINECO under Grant Nos. MAT2013-46649-C4-1/2/3-P and MAT2015-71070-REDC. We also acknowledge the computer time provided by MALTA cluster and the Red Espanola de Supercomputacion. Experiments were performed at MSPD beamline at ALBA Synchrotron Light Facility with the collaboration of ALBA staff. en_EN
dc.language Inglés es_ES
dc.publisher American Chemical Society es_ES
dc.relation.ispartof Inorganic Chemistry es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Powder diffraction es_ES
dc.subject Compression es_ES
dc.subject Degradation es_ES
dc.subject Refinement es_ES
dc.subject Transition es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.title High-pressure crystal structure, lattice vibrations, and band structure of BiSbO4 es_ES
dc.type Artículo es_ES
dc.embargo.lift 10000-01-01
dc.embargo.terms forever es_ES
dc.identifier.doi 10.1021/acs.inorgchem.6b00503
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2015-71070-REDC/ES/MATERIA A ALTA PRESION. MALTA-CONSOLIDER TEAM/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2013-46649-C4-1-P/ES/ORTOVANADATOS BAJO CONDICIONES EXTREMAS: SINTESIS Y CARACTERIZACION DE MATERIALES EN VOLUMEN Y NANOCRISTALES CON APLICACIONES TECNOLOGICAS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2013-46649-C4-2-P/ES/OXIDOS METALICOS ABO3 EN CONDICIONES EXTREMAS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2013-46649-C4-3-P/ES/ESTUDIO AB INITIO DE OXIDO METALICOS, MATERIALES Y NANOMATERIALES BAJO CONDICIONES EXTREMAS/ es_ES
dc.rights.accessRights Abierto es_ES
dc.contributor.affiliation Universitat Politècnica de València. Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica - Centre de Tecnologies Físiques: Acústica, Materials i Astrofísica es_ES
dc.contributor.affiliation Universitat Politècnica de València. Escuela Politécnica Superior de Alcoy - Escola Politècnica Superior d'Alcoi es_ES
dc.description.bibliographicCitation Errandonea, D.; Muñoz, A.; Rodríguez-Hernández, P.; Gomis, O.; Achary, SN.; Popescu, C.; Patwe, SJ.... (2016). High-pressure crystal structure, lattice vibrations, and band structure of BiSbO4. Inorganic Chemistry. 55(10):4958-4969. doi:10.1021/acs.inorgchem.6b00503 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://dx.doi.org/10.1021/acs.inorgchem.6b00503 es_ES
dc.description.upvformatpinicio 4958 es_ES
dc.description.upvformatpfin 4969 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 55 es_ES
dc.description.issue 10 es_ES
dc.relation.senia 318147 es_ES
dc.identifier.eissn 1520-510X
dc.contributor.funder Ministerio de Economía y Competitividad es_ES


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