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Structural and elastic properties of defect chalcopyrite HgGa2S4 under high pressure

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Structural and elastic properties of defect chalcopyrite HgGa2S4 under high pressure

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dc.contributor.author Gomis Hilario, Oscar es_ES
dc.contributor.author Santamaría-Pérez, D. es_ES
dc.contributor.author Vilaplana Cerda, Rosario Isabel es_ES
dc.contributor.author Luna Molina, Ramón es_ES
dc.contributor.author Sans, J. A. es_ES
dc.contributor.author Manjón Herrera, Francisco Javier es_ES
dc.contributor.author Errandonea, D. es_ES
dc.contributor.author Pérez-González, E. es_ES
dc.contributor.author Rodríguez-Hernández, P. es_ES
dc.contributor.author Muñoz, A. es_ES
dc.contributor.author Tiginyanu, I. M. es_ES
dc.contributor.author Ursaki, V. V. es_ES
dc.date.accessioned 2015-05-16T11:36:20Z
dc.date.available 2015-05-16T11:36:20Z
dc.date.issued 2014-01-15
dc.identifier.issn 0925-8388
dc.identifier.uri http://hdl.handle.net/10251/50329
dc.description.abstract In this work, we focus on the study of the structural and elastic properties of mercury digallium sulfide (HgGa2S4) at high pressures. This compound belongs to the family of AB(2)X(4) ordered-vacancy compounds and exhibits a tetragonal defect chalcopyrite structure. X-ray diffraction measurements at room temperature have been performed under compression up to 15.1 GPa in a diamond anvil cell. Our measurements have been complemented and compared with ab initio total energy calculations. The axial compressibility and the equation of state of the low-pressure phase of HgGa2S4 have been experimentally and theoretically determined and compared to other related ordered-vacancy compounds. The pressure dependence of the theoretical cation-anion and vacancy-anion distances and compressibilities in HgGa2S4 are reported and discussed in comparison to other related ordered-vacancy compounds. Finally, the pressure dependence of the theoretical elastic constants and elastic moduli of HgGa2S4 has been studied. Our calculations indicate that the low-pressure phase of HgGa2S4 becomes mechanically unstable above 13.8 GPa. (C) 2013 Elsevier B. V. All rights reserved. es_ES
dc.description.sponsorship This study was supported by the Spanish government MEC under Grants No: MAT2010-21270-C04-01/03/04 and CTQ2009-14596-C02-01, by the Comunidad de Madrid and European Social Fund (S2009/PPQ-1551 4161893), by MALTA Consolider Ingenio 2010 Project (CSD2007-00045), by Generalitat Valenciana (GVA-ACOMP-2013-1012), 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). E.P-G., A. M., and P.R-H. acknowledge computing time provided by Red Espa ola de Supercomputacion (RES) and MALTA-Cluster. J.A.S. acknowledges Juan de la Cierva fellowship program for financial support. en_EN
dc.language Inglés es_ES
dc.publisher Elsevier es_ES
dc.relation Spanish government MEC [MAT2010-21270-C04-01/03/04, CTQ2009-14596-C02-01] es_ES
dc.relation Comunidad de Madrid and European Social Fund [S2009/PPQ-1551 4161893] es_ES
dc.relation Vicerrectorado de Investigacion y Desarrollo of the Universidad Politecnica de Valencia [UPV2011-0914 PAID-05-11, UPV2011-0966 PAID-06-11] es_ES
dc.relation Juan de la Cierva fellowship es_ES
dc.relation.ispartof Journal of Alloys and Compounds es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Semiconductors es_ES
dc.subject Equation of state es_ES
dc.subject Elasticity es_ES
dc.subject Mechanical properties es_ES
dc.subject High-pressure es_ES
dc.subject X-ray diffraction es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.title Structural and elastic properties of defect chalcopyrite HgGa2S4 under high pressure es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1016/j.jallcom.2013.08.123
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. Departamento de Física Aplicada - Departament de Física Aplicada 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.description.bibliographicCitation Gomis Hilario, O.; Santamaría-Pérez, D.; Vilaplana Cerda, RI.; Luna Molina, R.; Sans, JA.; Manjón Herrera, FJ.; Errandonea, D.... (2014). Structural and elastic properties of defect chalcopyrite HgGa2S4 under high pressure. Journal of Alloys and Compounds. 583:70-78. doi:10.1016/j.jallcom.2013.08.123 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://dx.doi.org/10.1016/j.jallcom.2013.08.123 es_ES
dc.description.upvformatpinicio 70 es_ES
dc.description.upvformatpfin 78 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 583 es_ES
dc.relation.senia 246536


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