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
Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/84606
Title:
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Structural, Vibrational, and Electronic Study of α‑As2Te3 under Compression
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Author:
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Cuenca Gotor, Vanesa Paula
Sans-Tresserras, Juan Ángel
Ibáñez, J.
Popescu, C.
Gomis, O.
Vilaplana Cerda, Rosario Isabel
Manjón Herrera, Francisco Javier
Leonardo, A.
Sagasta, E.
Suárez-Alcubilla, A.
Gurtubay, I.G.
Mollar García, Miguel Alfonso
Bergara, A.
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UPV Unit:
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Universitat Politècnica de València. Instituto de Diseño para la Fabricación y Producción Automatizada - Institut de Disseny per a la Fabricació i Producció Automatitzada
Universitat Politècnica de València. Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica - Centre de Tecnologies Físiques: Acústica, Materials i Astrofísica
Universitat Politècnica de València. Departamento de Física Aplicada - Departament de Física Aplicada
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Issued date:
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Abstract:
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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 ...[+]
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.
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Subjects:
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Topological insulator Sb2Te3
,
Initio molecular-dynamics
,
Total-Energy calculations
,
Augmented-wave method
,
High-pressure
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Arsenic telluride
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Crystal-structure
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Phase-transitions
,
As-Te
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Thermodynamic properties
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Copyrigths:
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Reserva de todos los derechos
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Source:
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Journal of Physical Chemistry C. (issn:
1932-7447
)
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DOI:
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10.1021/acs.jpcc.6b06049
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Publisher:
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American Chemical Society
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Publisher version:
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http://dx.doi.org/10.1021/acs.jpcc.6b06049
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Project ID:
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info:eu-repo/grantAgreement/MINECO//MAT2013-46649-C4-3-P/ES/ESTUDIO AB INITIO DE OXIDO METALICOS, MATERIALES Y NANOMATERIALES BAJO CONDICIONES EXTREMAS/ /
...[+]
info:eu-repo/grantAgreement/MINECO//MAT2013-46649-C4-3-P/ES/ESTUDIO AB INITIO DE OXIDO METALICOS, MATERIALES Y NANOMATERIALES BAJO CONDICIONES EXTREMAS/ /
info:eu-repo/grantAgreement/UPV//SP20140701/ES/Estudio de Aislantes Topológicos a Altas Presiones (EDATAP)/
info:eu-repo/grantAgreement/UPV%2FEHU//IT756-13/
info:eu-repo/grantAgreement/UPV//SP20140871/ES/Celda de yunques de diamante no magnética para medidas de transporte/
info:eu-repo/grantAgreement/MINECO//MAT2013-46649-C4-2-P/ES/OXIDOS METALICOS ABO3 EN CONDICIONES EXTREMAS/
info:eu-repo/grantAgreement/MINECO//FIS2013-48286-C2-1-P/ES/-Electronic Processes in Surfaces and Nanostructures/
info:eu-repo/grantAgreement/MINECO//FIS2013-48286-C2-2-P/ES/REACTIVIDAD, PROPIEDADES ELECTRONICAS Y ESTRUCTURALES DE SISTEMAS COMPLEJOS/
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Description:
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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
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Thanks:
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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 ...[+]
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.
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Type:
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Artículo
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