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Crystal Chemistry of CdIn2S4, MgIn2S4, and MnIn2S4 thiospinels under high pressure

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Crystal Chemistry of CdIn2S4, MgIn2S4, and MnIn2S4 thiospinels under high pressure

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dc.contributor.author Santamaría Pérez, David es_ES
dc.contributor.author Amboage, Mónica es_ES
dc.contributor.author Manjón Herrera, Francisco Javier es_ES
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 Mújica, Andrés es_ES
dc.contributor.author Radescu, Silvana es_ES
dc.contributor.author Ursaki, Veacheslav es_ES
dc.contributor.author Tinginyanu, Ivan es_ES
dc.date.accessioned 2014-10-20T11:37:35Z
dc.date.issued 2012-07-05
dc.identifier.issn 1932-7447
dc.identifier.uri http://hdl.handle.net/10251/43410
dc.description.abstract We report X-ray diffraction measurements in CdIn2S4, MgIn2S4, and MnIn2S4 thiospinels at room temperature and high pressures. The pressure dependences of the structural parameters have been determined and compared to those from theoretical calculations. It is found that the three thiospinels have similar bulk moduli (B-0) between 75 and 80 GPa (B-0' similar to 3). The degree of inversion of these thiospinels has also been determined. The three thiospinels undergo a phase transition toward a defect LiTiO2-type structure above 9.5, 8.3, and 6.8 GPa in CdIn2S4, MgIn2S4, and MnIn2S4, respectively. Interestingly, the low- and high-pressure phases belong to the same symmetry group (Fd-3m), the transition mechanism being associated to the migration of the tetrahedrally coordinated cations to a Wyckoff position of higher multiplicity, where these cations present an octahedral environment. The new postspinel phase exhibits a larger compressibility than the spinel phase for the three compounds, likely due to the presence of stoichiometric vacancies in the unit cell as it occurs for defect chalcopyrites and stannites. The relation between the bulk and the polyhedral compressibilities is discussed as well. 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 Spanish MICCIN under projects CTQ2009-I4596-C02-01 and MAT2010-21270-C04-01/03/04, as well as by Comunidad de Madrid and European Social Fund, S2009/PPQ-1551 4161893 (QUIMAPRES), and by Vicerrectorado de Investigacion de la Universitat Politecnica de Valencia under projects UPV2011-0914 PAID-05-11 and UPV2011-0966 PAID-06-11. Supercomputer time has been provided by the Red Espanola de Supercomputacion (RES) and the MALTA cluster. We acknowledge the European Synchrotron Radiation Facility for provision of beamtime. en_EN
dc.language Inglés es_ES
dc.publisher American Chemical Society es_ES
dc.relation Spanish Consolider Ingenio 2010 Program CDS2007-00045 es_ES
dc.relation Spanish MICCIN CTQ2009-I4596-C02-01 MAT2010-21270-C04-01/03/04 es_ES
dc.relation Comunidad de Madrid es_ES
dc.relation European Social Fund S2009/PPQ-1551 4161893 es_ES
dc.relation Vicerrectorado de Investigacion de la Universitat Politecnica de Valencia UPV2011-0914 PAID-05-11 UPV2011-0966 PAID-06-11 es_ES
dc.relation.ispartof Journal of Physical Chemistry C es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Induced phase-transitions es_ES
dc.subject Total-Energy calculations es_ES
dc.subject X-ray diffraction es_ES
dc.subject Initio molecular-dynamics es_ES
dc.subject Augmented-wave method es_ES
dc.subject Raman-Scattering es_ES
dc.subject Cation distribution es_ES
dc.subject Basis-set es_ES
dc.subject Semiconductors es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.title Crystal Chemistry of CdIn2S4, MgIn2S4, and MnIn2S4 thiospinels under high pressure es_ES
dc.type Artículo es_ES
dc.embargo.lift 10000-01-01
dc.embargo.terms forever es_ES
dc.identifier.doi 10.1021/jp303164k
dc.rights.accessRights Cerrado es_ES
dc.contributor.affiliation Universitat Politècnica de València. Instituto de Diseño para la Fabricación y Producción Automatizada - Institut de Disseny per a la Fabricació i Producció Automatitzada es_ES
dc.contributor.affiliation Universitat Politècnica de València. Departamento de Física Aplicada - Departament de Física Aplicada es_ES
dc.description.bibliographicCitation Santamaría Pérez, D.; Amboage, M.; Manjón Herrera, FJ.; Errandonea, D.; Muñoz, A.; Rodríguez Hernández, P.; Mújica, A.... (2012). Crystal Chemistry of CdIn2S4, MgIn2S4, and MnIn2S4 thiospinels under high pressure. Journal of Physical Chemistry C. 116(26):14078-14087. doi:10.1021/jp303164k es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://dx.doi.org/10.1021/jp303164k es_ES
dc.description.upvformatpinicio 14078 es_ES
dc.description.upvformatpfin 14087 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 116 es_ES
dc.description.issue 26 es_ES
dc.relation.senia 230159


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