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dc.contributor.author | Gomis Hilario, Oscar | es_ES |
dc.contributor.author | Santamaria Pérez, David | es_ES |
dc.contributor.author | Chuliá-Jordaán, Raquel | es_ES |
dc.contributor.author | Marqués, Míriam | es_ES |
dc.contributor.author | Menendez, José M. | es_ES |
dc.contributor.author | Ruiz-Fuertes, Javier | es_ES |
dc.contributor.author | Sans, Juan A. | es_ES |
dc.contributor.author | Errandonea, Daniel | es_ES |
dc.contributor.author | Recio, José Manuel | es_ES |
dc.date.accessioned | 2013-04-23T11:20:48Z | |
dc.date.issued | 2012-04-24 | |
dc.identifier.issn | 0020-1669 | |
dc.identifier.uri | http://hdl.handle.net/10251/28139 | |
dc.description.abstract | [EN] Angle-dispersive X-ray diffraction measurements have been performed in acanthite, Ag2S, up to 18 GPa in order to investigate its high-pressure structural behavior. They have been complemented by ab initio electronic structure calculations. From our experimental data, we have determined that two different high-pressure phase transitions take place at 5 and 10.5 GPa. The first pressure-induced transition is from the initial anti-PbCl2-like monoclinic structure (space group P2(1)/n) to an orthorhombic Ag2Se-type structure (space group P2(1)2(1)2(1)). The compressibility of the lattice parameters and the equation of state of both phases have been determined. A second phase transition to a P2(1)/n phase has been found, which is a slight modification of the low-pressure structure (Co2Si-related structure). The initial monoclinic phase was fully recovered after decompression. Density functional and, in particular, GGA+U calculations present an overall good agreement with the experimental results in terms of the high-pressure sequence, cell parameters, and their evolution with pressure | es_ES |
dc.description.sponsorship | Financial support from the Spanish Consolider Ingenio 2010 Program (Project No. CDS2007-00045) is acknowledged. The work was also supported by the Spanish MICCIN under Projects No. CTQ2009-14596-C02-01/02 and MAT2010-21270-C04-01, as well as from Comunidad de Madrid and European Social Fund: S2009/PPQ-1551 4161893 (QUI-MAPRES). The Diamond Light Source is also acknowledged for provision of beamtime. O.G. acknowledges financial support from the Vicerrectorado de Investigacion y Desarrollo de la UPV (Grants PAID-06-11 and PAID-05-11 through projects UPV2012-1469 and UPV2012-2682, respectively). M.M. is also grateful to the Principado de Asturias and FICYT for a Clarin postdoctoral fellowship (POST 10-54). | 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 | Brillouin-zone integrations | es_ES |
dc.subject | Low-temperature form | es_ES |
dc.subject | Crystal-structure | es_ES |
dc.subject | Phase-transitions | es_ES |
dc.subject | High-pressures | es_ES |
dc.subject | Cations | es_ES |
dc.subject | Beta-ag2s | es_ES |
dc.subject.classification | FISICA APLICADA | es_ES |
dc.title | Compression of Silver Sulfide: X-ray Diffraction Measurements and Total-Energy Calculations | es_ES |
dc.type | Artículo | es_ES |
dc.embargo.lift | 10000-01-01 | |
dc.embargo.terms | forever | es_ES |
dc.identifier.doi | 10.1021/ic300236p | |
dc.relation.projectID | info:eu-repo/grantAgreement/CAM//S2009%2FPPQ-155/ | es_ES |
dc.rights.accessRights | Cerrado | 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. Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica - Centre de Tecnologies Físiques: Acústica, Materials i Astrofísica | es_ES |
dc.description.bibliographicCitation | Gomis Hilario, O.; Santamaria Pérez, D.; Chuliá-Jordaán, R.; Marqués, M.; Menendez, JM.; Ruiz-Fuertes, J.; Sans, JA.... (2012). Compression of Silver Sulfide: X-ray Diffraction Measurements and Total-Energy Calculations. Inorganic Chemistry. 51:5289-5298. https://doi.org/10.1021/ic300236p | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | http://pubs.acs.org/doi/pdf/10.1021/ic300236p | es_ES |
dc.description.upvformatpinicio | 5289 | es_ES |
dc.description.upvformatpfin | 5298 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 51 | es_ES |
dc.relation.senia | 222436 | |
dc.contributor.funder | Comunidad de Madrid | es_ES |
dc.contributor.funder | Ministerio de Ciencia e Innovación | es_ES |
dc.contributor.funder | Ministerio de Educación y Ciencia | es_ES |