Phase behaviour of Ag2CrO4 under compression: Structural, vibrational, and optical properties
We have performed an experimental study of the crystal structure, lattice dynamics, and optical properties of silver chromate (Ag2CrO4) at ambient temperature and high pressures. In particular, the crystal structure, Raman-active phonons, and electronic band gap have been accurately determined. When...
| Autores: | , , , , , , , , |
|---|---|
| Tipo de recurso: | artículo |
| Fecha de publicación: | 2013 |
| 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:10251/38674 |
| Acceso en línea: | https://riunet.upv.es/handle/10251/38674 |
| Access Level: | acceso abierto |
| Palabra clave: | X-Ray Diffraction Total-Energy calculations Augmented-wave method Crystal-structure Silver cromate High-pressures Potassium chromate Transition Raman Antifluorite FISICA APLICADA |
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| dc.title.none.fl_str_mv |
Phase behaviour of Ag2CrO4 under compression: Structural, vibrational, and optical properties |
| title |
Phase behaviour of Ag2CrO4 under compression: Structural, vibrational, and optical properties |
| spellingShingle |
Phase behaviour of Ag2CrO4 under compression: Structural, vibrational, and optical properties Santamaría Pérez, David X-Ray Diffraction Total-Energy calculations Augmented-wave method Crystal-structure Silver cromate High-pressures Potassium chromate Transition Raman Antifluorite FISICA APLICADA |
| title_short |
Phase behaviour of Ag2CrO4 under compression: Structural, vibrational, and optical properties |
| title_full |
Phase behaviour of Ag2CrO4 under compression: Structural, vibrational, and optical properties |
| title_fullStr |
Phase behaviour of Ag2CrO4 under compression: Structural, vibrational, and optical properties |
| title_full_unstemmed |
Phase behaviour of Ag2CrO4 under compression: Structural, vibrational, and optical properties |
| title_sort |
Phase behaviour of Ag2CrO4 under compression: Structural, vibrational, and optical properties |
| dc.creator.none.fl_str_mv |
Santamaría Pérez, David Errandonea, Daniel Ruiz-Fuertes, Javier Sans, Juan Ángel Rodríguez-Hernández, Plácida Muñoz, Alfonso Bandiello, Enrico|||0000-0003-0956-3195 Gomis, O.|||0000-0001-6763-0638 Manjón, Francisco-Javier|||0000-0002-3926-1705 |
| author |
Santamaría Pérez, David |
| author_facet |
Santamaría Pérez, David Errandonea, Daniel Ruiz-Fuertes, Javier Sans, Juan Ángel Rodríguez-Hernández, Plácida Muñoz, Alfonso Bandiello, Enrico|||0000-0003-0956-3195 Gomis, O.|||0000-0001-6763-0638 Manjón, Francisco-Javier|||0000-0002-3926-1705 |
| author_role |
author |
| author2 |
Errandonea, Daniel Ruiz-Fuertes, Javier Sans, Juan Ángel Rodríguez-Hernández, Plácida Muñoz, Alfonso Bandiello, Enrico|||0000-0003-0956-3195 Gomis, O.|||0000-0001-6763-0638 Manjón, Francisco-Javier|||0000-0002-3926-1705 |
| author2_role |
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 Escuela Politécnica Superior de Alcoy Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica Ministerio de Educación y Ciencia Ministerio de Ciencia e Innovación Universitat Politècnica de València Comunidad de Madrid Repositorio Institucional de la Universitat Politècnica de València Riunet |
| dc.subject.none.fl_str_mv |
X-Ray Diffraction Total-Energy calculations Augmented-wave method Crystal-structure Silver cromate High-pressures Potassium chromate Transition Raman Antifluorite FISICA APLICADA |
| topic |
X-Ray Diffraction Total-Energy calculations Augmented-wave method Crystal-structure Silver cromate High-pressures Potassium chromate Transition Raman Antifluorite FISICA APLICADA |
| description |
We have performed an experimental study of the crystal structure, lattice dynamics, and optical properties of silver chromate (Ag2CrO4) at ambient temperature and high pressures. In particular, the crystal structure, Raman-active phonons, and electronic band gap have been accurately determined. When the initial orthorhombic Pnma Ag2CrO4 structure (phase I) is compressed up to 4.5 GPa, a previously undetected phase (phase II) has been observed with a 0.95% volume collapse. The structure of phase II can be indexed to a similar orthorhombic cell as phase I, and the transition can be considered to be an isostructural transition. This collapse is mainly due to the drastic contraction of the a axis (1.3%). A second phase transition to phase III occurs at 13 GPa to a structure not yet determined. First-principles calculations have been unable to reproduce the isostructural phase transition, but they propose the stabilization of a spinel-type structure at 11 GPa. This phase is not detected in experiments probably because of the presence of kinetic barriers. Experiments and calculations therefore seem to indicate that a new structural and electronic description is required to model the properties of silver chromate. |
| publishDate |
2013 |
| dc.date.none.fl_str_mv |
2013 2013-06-13 |
| 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/10251/38674 |
| url |
https://riunet.upv.es/handle/10251/38674 |
| dc.language.none.fl_str_mv |
Inglés eng |
| language_invalid_str_mv |
Inglés |
| language |
eng |
| dc.relation.none.fl_str_mv |
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 Universitat Politècnica de València https://doi.org/10.13039/501100004233 PAID-05-11-UPV2011-0914 Caja de Ahorros del Mediterráneo https://doi.org/10.13039/100012818 S2009%2FPPQ-1551 Química a alta presión Ministerio de Ciencia e Innovación http://dx.doi.org/10.13039/501100004837 MAT2010-21270-C04-01 SINTESIS Y CARACTERIZACION OPTICA, ELECTRONICA, ESTRUCTURAL Y VIBRACIONAL DE NUEVOS MATERIALES BAJO CONDICIONES EXTREMAS DE PRESION Y TEMPERATURA 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 CTQ2009-14596-C02-01 Compresibilidad de Materiales Universitat Politècnica de València https://doi.org/10.13039/501100004233 PAID-06-11-UPV2011-0966 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 |
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open access http://purl.org/coar/access_right/c_abf2 Reserva de todos los derechos http://rightsstatements.org/vocab/InC/1.0/ |
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info:eu-repo/semantics/openAccess |
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open access http://purl.org/coar/access_right/c_abf2 Reserva de todos los derechos http://rightsstatements.org/vocab/InC/1.0/ |
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openAccess |
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application/pdf application/pdf |
| dc.publisher.none.fl_str_mv |
American Chemical Society |
| publisher.none.fl_str_mv |
American Chemical Society |
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reponame:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia instname:Universitat Politècnica de València (UPV) |
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Universitat Politècnica de València (UPV) |
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RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia |
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RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia |
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1869407019441586176 |
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Phase behaviour of Ag2CrO4 under compression: Structural, vibrational, and optical propertiesSantamaría Pérez, DavidErrandonea, DanielRuiz-Fuertes, JavierSans, Juan ÁngelRodríguez-Hernández, PlácidaMuñoz, AlfonsoBandiello, Enrico|||0000-0003-0956-3195Gomis, O.|||0000-0001-6763-0638Manjón, Francisco-Javier|||0000-0002-3926-1705X-Ray DiffractionTotal-Energy calculationsAugmented-wave methodCrystal-structureSilver cromateHigh-pressuresPotassium chromateTransitionRamanAntifluoriteFISICA APLICADAWe have performed an experimental study of the crystal structure, lattice dynamics, and optical properties of silver chromate (Ag2CrO4) at ambient temperature and high pressures. In particular, the crystal structure, Raman-active phonons, and electronic band gap have been accurately determined. When the initial orthorhombic Pnma Ag2CrO4 structure (phase I) is compressed up to 4.5 GPa, a previously undetected phase (phase II) has been observed with a 0.95% volume collapse. The structure of phase II can be indexed to a similar orthorhombic cell as phase I, and the transition can be considered to be an isostructural transition. This collapse is mainly due to the drastic contraction of the a axis (1.3%). A second phase transition to phase III occurs at 13 GPa to a structure not yet determined. First-principles calculations have been unable to reproduce the isostructural phase transition, but they propose the stabilization of a spinel-type structure at 11 GPa. This phase is not detected in experiments probably because of the presence of kinetic barriers. Experiments and calculations therefore seem to indicate that a new structural and electronic description is required to model the properties of silver chromate.This study was supported by the Spanish government MEC under grants MAT2010-21270-C04-01/03/04 and CTQ2009-14596-C02-01, by the Comunidad de Madrid and European Social Fund (S2009/PPQ1551 4161893), by the MALTA Consolider Ingenio 2010 project (CSD2007-00045), and by the Vicerrectorado de Investigacion y Desarrollo of the Universidad Politecnica de Valencia (UPV2011-0914 PAID-05-11 and UPV2011-0966 PAID-06-11). A.M. and P.R.-H. acknowledge computing time provided by Red Espanola de Supercomputacion (RES) and MALTA-Cluster. J.A.S. acknowledges Juan de la Cierva Fellowship Program for its financial support. Diamond and ALBA Synchrotron Light Sources are acknowledged for provisions of beam time. We also thank Drs. Peral, Popescu, and Fauth for technical support.American Chemical SocietyDepartamento de Física AplicadaEscuela Técnica Superior de Ingeniería Aeroespacial y Diseño IndustrialInstituto de Diseño para la Fabricación y Producción AutomatizadaEscuela Politécnica Superior de AlcoyCentro de Tecnologías Físicas: Acústica, Materiales y AstrofísicaMinisterio de Educación y CienciaMinisterio de Ciencia e InnovaciónUniversitat Politècnica de ValènciaComunidad de MadridRepositorio Institucional de la Universitat Politècnica de València Riunet20132013-06-13journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfapplication/pdfhttps://riunet.upv.es/handle/10251/38674reponame:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valénciainstname:Universitat Politècnica de València (UPV)InglésengMinisterio 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 PRESIONESUniversitat Politècnica de València https://doi.org/10.13039/501100004233 PAID-05-11-UPV2011-0914Caja de Ahorros del Mediterráneo https://doi.org/10.13039/100012818 S2009%2FPPQ-1551 Química a alta presiónMinisterio de Ciencia e Innovación http://dx.doi.org/10.13039/501100004837 MAT2010-21270-C04-01 SINTESIS Y CARACTERIZACION OPTICA, ELECTRONICA, ESTRUCTURAL Y VIBRACIONAL DE NUEVOS MATERIALES BAJO CONDICIONES EXTREMAS DE PRESION Y TEMPERATURAMinisterio 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 CTQ2009-14596-C02-01 Compresibilidad de MaterialesUniversitat Politècnica de València https://doi.org/10.13039/501100004233 PAID-06-11-UPV2011-0966Ministerio 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 INITIOopen 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:10251/386742026-06-13T07:49:27Z |
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15,300719 |