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dc.contributor.author | Cuenca Gotor, Vanesa Paula | es_ES |
dc.contributor.author | Sans-Tresserras, Juan Ángel | es_ES |
dc.contributor.author | Ibáñez, J. | es_ES |
dc.contributor.author | Popescu, C. | es_ES |
dc.contributor.author | Gomis, O. | es_ES |
dc.contributor.author | Vilaplana Cerda, Rosario Isabel | es_ES |
dc.contributor.author | Manjón Herrera, Francisco Javier | es_ES |
dc.contributor.author | Leonardo, A. | es_ES |
dc.contributor.author | Sagasta, E. | es_ES |
dc.contributor.author | Suárez-Alcubilla, A. | es_ES |
dc.contributor.author | Gurtubay, I.G. | es_ES |
dc.contributor.author | Mollar García, Miguel Alfonso | es_ES |
dc.contributor.author | Bergara, A. | es_ES |
dc.date.accessioned | 2017-07-06T14:50:53Z | |
dc.date.issued | 2016-09-01 | |
dc.identifier.issn | 1932-7447 | |
dc.identifier.uri | http://hdl.handle.net/10251/84606 | |
dc.description | This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.jpcc.6b06049 | es_ES |
dc.description.abstract | We report a study of the structural, vibrational, and electronic properties of layered monoclinic arsenic telluride (α-As2Te3) at high pressures. Powder X-ray diffraction and Raman scattering measurements up to 17 GPa have been complemented with ab initio total-energy, lattice dynamics, and electronic band structure calculations. Our measurements, which include previously unreported Raman scattering measurements for crystalline α-As2Te3, show that this compound undergoes a reversible phase transition above 14 GPa at room temperature. The monoclinic crystalline structure of α-As2Te3 and its behavior under compression are analyzed by means of the compressibility tensor. Major structural and vibrational changes are observed in the range between 2 and 4 GPa and can be ascribed to the strengthening of interlayer bonds. No evidence of any isostructural phase transition has been observed in α-As2Te3. A comparison with other group 15 sesquichalcogenides allows understanding the structure of α-As2Te3 and its behavior under compression based on the activity of the cation lone electron pair in these compounds. Finally, our electronic band structure calculations show that α-As2Te3 is a semiconductor at 1 atm, which undergoes a trivial semiconducting−metal transition above 4 GPa. The absence of a pressure-induced electronic topological transition in α-As2Te3 is discussed. | es_ES |
dc.description.sponsorship | This work has been performed under financial support from Projects MAT2013-46649-C4-2-P, MAT2013-46649-C4-3-P, MAT2015-71070-REDC, FIS2013-48286-C2-1-P, and FIS2013-48286-C2-2-P of the Spanish Ministry of Economy and Competitiveness (MINECO), and the Department of Education, Universities and Research of the Basque Government and UPV/EHU (Grant No. IT756-13). This publication is also fruit of "Programa de Valoracion y Recursos Conjuntos de I+D+i VLC/CAMPUS" and has been financed by the Spanish Ministerio de Educacion, Cultura y Deporte as part of "Programa Campus de Excelencia Internacional" through Projects SP20140701 and SP20140871. Finally, authors thank ALBA Light Source for beam allocation at beamline MSPD. | en_EN |
dc.language | Inglés | es_ES |
dc.publisher | American Chemical Society | es_ES |
dc.relation.ispartof | Journal of Physical Chemistry C | es_ES |
dc.rights | Reserva de todos los derechos | es_ES |
dc.subject | Topological insulator Sb2Te3 | es_ES |
dc.subject | Initio molecular-dynamics | es_ES |
dc.subject | Total-Energy calculations | es_ES |
dc.subject | Augmented-wave method | es_ES |
dc.subject | High-pressure | es_ES |
dc.subject | Arsenic telluride | es_ES |
dc.subject | Crystal-structure | es_ES |
dc.subject | Phase-transitions | es_ES |
dc.subject | As-Te | es_ES |
dc.subject | Thermodynamic properties | es_ES |
dc.subject.classification | FISICA APLICADA | es_ES |
dc.title | Structural, Vibrational, and Electronic Study of α‑As2Te3 under Compression | es_ES |
dc.type | Artículo | es_ES |
dc.embargo.lift | 10000-01-01 | |
dc.embargo.terms | forever | es_ES |
dc.identifier.doi | 10.1021/acs.jpcc.6b06049 | |
dc.relation.projectID | info:eu-repo/grantAgreement/MINECO//MAT2013-46649-C4-3-P/ES/ESTUDIO AB INITIO DE OXIDO METALICOS, MATERIALES Y NANOMATERIALES BAJO CONDICIONES EXTREMAS/ / | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/UPV//SP20140701/ES/Estudio de Aislantes Topológicos a Altas Presiones (EDATAP)/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/UPV%2FEHU//IT756-13/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/UPV//SP20140871/ES/Celda de yunques de diamante no magnética para medidas de transporte/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MINECO//MAT2013-46649-C4-2-P/ES/OXIDOS METALICOS ABO3 EN CONDICIONES EXTREMAS/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MINECO//FIS2013-48286-C2-1-P/ES/-Electronic Processes in Surfaces and Nanostructures/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MINECO//FIS2013-48286-C2-2-P/ES/REACTIVIDAD, PROPIEDADES ELECTRONICAS Y ESTRUCTURALES DE SISTEMAS COMPLEJOS/ | es_ES |
dc.rights.accessRights | Abierto | 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. 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.description.bibliographicCitation | Cuenca Gotor, VP.; Sans-Tresserras, JÁ.; Ibáñez, J.; Popescu, C.; Gomis, O.; Vilaplana Cerda, RI.; Manjón Herrera, FJ.... (2016). Structural, Vibrational, and Electronic Study of α‑As2Te3 under Compression. Journal of Physical Chemistry C. 120(34):19340-19352. https://doi.org/10.1021/acs.jpcc.6b06049 | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | http://dx.doi.org/10.1021/acs.jpcc.6b06049 | es_ES |
dc.description.upvformatpinicio | 19340 | es_ES |
dc.description.upvformatpfin | 19352 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 120 | es_ES |
dc.description.issue | 34 | es_ES |
dc.relation.senia | 317150 | es_ES |
dc.contributor.funder | Ministerio de Economía y Competitividad | es_ES |
dc.contributor.funder | Universidad del País Vasco/Euskal Herriko Unibertsitatea | es_ES |
dc.contributor.funder | Universitat Politècnica de València | es_ES |
dc.contributor.funder | Eusko Jaurlaritza | es_ES |