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Thermally-activated cation ordering in ZnGa2Se4 single crystals studied by Raman scattering, optical absorption, and ab initio calculations

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Thermally-activated cation ordering in ZnGa2Se4 single crystals studied by Raman scattering, optical absorption, and ab initio calculations

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dc.contributor.author Vilaplana Cerda, Rosario Isabel es_ES
dc.contributor.author Gomis Hilario, Oscar es_ES
dc.contributor.author Pérez-González, E. es_ES
dc.contributor.author Ortiz, H. M. es_ES
dc.contributor.author Manjón Herrera, Francisco Javier es_ES
dc.contributor.author Rodríguez-Hernández, P. es_ES
dc.contributor.author Muñoz, A. es_ES
dc.contributor.author Alonso-Gutiérrez, P. es_ES
dc.contributor.author Sanjuán, M. L. es_ES
dc.contributor.author Ursaki, V. V. es_ES
dc.contributor.author Tiginyanu, I. M. es_ES
dc.date.accessioned 2015-03-30T15:17:33Z
dc.date.available 2015-03-30T15:17:33Z
dc.date.issued 2013-04-24
dc.identifier.issn 0953-8984
dc.identifier.uri http://hdl.handle.net/10251/48511
dc.description.abstract Order-disorder phase transitions induced by thermal annealing have been studied in the ordered-vacancy compound ZnGa2Se4 by means of Raman scattering and optical absorption measurements. The partially disordered as-grown sample with tetragonal defect stannite (DS) structure and I (4) over bar 2m space group has been subjected to controlled heating and cooling cycles. In situ Raman scattering measurements carried out during the whole annealing cycle show that annealing the sample to 400 degrees C results in a cation ordering in the sample, leading to the crystallization of the ordered tetragonal defect chalcopyrite (DC) structure with I (4) over bar space group. On decreasing temperature the ordered cation scheme of the DC phase can be retained at ambient conditions. The symmetry of the Raman-active modes in both DS and DC phases is discussed and the similarities and differences between the Raman spectra of the two phases emphasized. The ordered structure of annealed samples is confirmed by optical absorption measurements and ab initio calculations, that show that the direct bandgap of DC-ZnGa2Se4 is larger than that of DS-ZnGa2Se4. es_ES
dc.description.sponsorship This study was supported by the Spanish government MEC under grants MAT2010-21270-C04-01/03/04 and MAT2010-19837-C06-06, by MALTA Consolider Ingenio 2010 project (CSD2007-00045), and by the Vicerrectorado de Investigacion y Desarrollo of the Universitat Politecnica de Valencia (UPV2011-0914 PAID-05-11 and UPV2011-0966 PAID-06-11). EP-G, AM, and PR-H acknowledge computing time provided by Red Espanola de Supercomputacion (RES) and MALTA-Cluster. Finally, the authors would also like to acknowledge M C Moron for stimulating discussions and revision of the present manuscript. en_EN
dc.language Inglés es_ES
dc.publisher IOP Publishing: Hybrid Open Access es_ES
dc.relation.ispartof Journal of Physics: Condensed Matter es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Phase-transitions es_ES
dc.subject High-pressure es_ES
dc.subject Semiconductors es_ES
dc.subject Disorder es_ES
dc.subject Alloys es_ES
dc.subject Chalcopyrites es_ES
dc.subject Phonons es_ES
dc.subject Spectra es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.title Thermally-activated cation ordering in ZnGa2Se4 single crystals studied by Raman scattering, optical absorption, and ab initio calculations es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1088/0953-8984/25/16/165802
dc.relation.projectID info:eu-repo/grantAgreement/MICINN//MAT2010-19837-C06-06/ES/SINTESIS, PROCESADO Y ESPECTROSCOPIA DE MATERIALES PARA BATERIAS DE LITIO Y PILAS DE COMBUSTIBLE/ / es_ES
dc.relation.projectID info:eu-repo/grantAgreement/UPV//PAID-05-11-UPV2011-0914/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MEC//CSD2007-00045/ES/MATERIA A ALTA PRESION/ 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/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.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 Vilaplana Cerda, RI.; Gomis Hilario, O.; Pérez-González, E.; Ortiz, HM.; Manjón Herrera, FJ.; Rodríguez-Hernández, P.; Muñoz, A.... (2013). Thermally-activated cation ordering in ZnGa2Se4 single crystals studied by Raman scattering, optical absorption, and ab initio calculations. Journal of Physics: Condensed Matter. 25(16):165802-1-165802-11. https://doi.org/10.1088/0953-8984/25/16/165802 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://doi.org/10.1088/0953-8984/25/16/165802 es_ES
dc.description.upvformatpinicio 165802-1 es_ES
dc.description.upvformatpfin 165802-11 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 25 es_ES
dc.description.issue 16 es_ES
dc.relation.senia 236747
dc.identifier.eissn 1361-648X
dc.contributor.funder Ministerio de Educación y Ciencia es_ES
dc.contributor.funder Universitat Politècnica de València es_ES
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