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.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.relation.projectID |
info:eu-repo/grantAgreement/MICINN//MAT2010-21270-C04-04/ES/CRECIMIENTO Y CARACTERIZACION DE NANOESTRUCTURAS DE OXIDOS METALICOS BAJO ALTAS PRESIONES/ |
es_ES |
dc.relation.projectID |
info:eu-repo/grantAgreement/MICINN//MAT2010-21270-C04-01/ES/SINTESIS Y CARACTERIZACION OPTICA, ELECTRONICA, ESTRUCTURAL Y VIBRACIONAL DE NUEVOS MATERIALES BAJO CONDICIONES EXTREMAS DE PRESION Y TEMPERATURA/ |
es_ES |
dc.relation.projectID |
info:eu-repo/grantAgreement/Gobierno de la Comunidad de Madrid//S2009%2FPPQ-1551/ES/Química a alta presión/ |
es_ES |
dc.relation.projectID |
info:eu-repo/grantAgreement/MICINN//CTQ2009-14596-C02-01/ES/Compresibilidad de Materiales/ |
es_ES |
dc.relation.projectID |
info:eu-repo/grantAgreement/UPV//PAID-06-11-UPV2011-0966/ |
es_ES |
dc.relation.projectID |
info:eu-repo/grantAgreement/MICINN//MAT2010-21270-C04-03/ES/MATERIALES, NANOMATERIALES Y AGREGRADOS BAJO CONDICIONES EXTREMAS. PROPIEDADES ELECTRONICAS Y DINAMICAS DESDE METODOS AB INITIO/ |
es_ES |
dc.relation.projectID |
info:eu-repo/grantAgreement/UPV//PAID-05-11-UPV2011-0914/ |
es_ES |
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. https://doi.org/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 |
|
dc.contributor.funder |
Gobierno de la Comunidad de Madrid |
es_ES |
dc.contributor.funder |
Ministerio de Ciencia e Innovación |
es_ES |
dc.contributor.funder |
Universitat Politècnica de València |
es_ES |