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Compression of Silver Sulfide: X-ray Diffraction Measurements and Total-Energy Calculations

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Compression of Silver Sulfide: X-ray Diffraction Measurements and Total-Energy Calculations

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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 Spanish Consolider Ingenio 2010 Program es_ES
dc.relation Spanish MICCIN es_ES
dc.relation Comunidad de Madrid and European Social Fund: S2009/PPQ-155 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.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. doi: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


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