Santamaría Pérez, D.; Gomis, O.; Pereira, ALJ.; Vilaplana Cerda, RI.; Popescu, C.; Sans Tresserras, JÁ.; Manjón Herrera, FJ.... (2014). Structural and vibrational study of pseudocubic CdIn2Se4 under compression. Journal of Physical Chemistry C. 118(46):26987-26999. https://doi.org/10.1021/jp5077565
Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/58458
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Título:
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Structural and vibrational study of pseudocubic CdIn2Se4 under compression
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Autor:
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Santamaría Pérez, David
Gomis, O.
Pereira, A. L. J.
Vilaplana Cerda, Rosario Isabel
Popescu, Catalin
Sans Tresserras, Juan Ángel
Manjón Herrera, Francisco Javier
Rodríguez Hernández, Plácida
Muñoz, Alfonso
Ursaki, Vladislav V.
Tiginyanu, Ion M.
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Entidad UPV:
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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
Universitat Politècnica de València. Instituto de Diseño para la Fabricación y Producción Automatizada - Institut de Disseny per a la Fabricació i Producció Automatitzada
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Fecha difusión:
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Resumen:
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We report a comprehensive experimental and theoretical study of the structural and vibrational properties of a-CdIn2Se4 under compression. Angle-dispersive synchrotron X-ray diffraction and Raman spectroscopy evidence that ...[+]
We report a comprehensive experimental and theoretical study of the structural and vibrational properties of a-CdIn2Se4 under compression. Angle-dispersive synchrotron X-ray diffraction and Raman spectroscopy evidence that this ordered-vacancy compound with pseudocubic structure undergoes a phase transition (7 GPa) toward a disordered rocksalt structure as observed in many other ordered-vacancy compounds. The equation of state and the pressure dependence of the Raman-active modes of this semiconductor have been determined and compared both to ab initio total energy and lattice dynamics calculations and to related compounds. Interestingly, on decreasing pressure, at similar to 2 GPa, CdIn2Se4 transforms into a spinel structure which, according to calculations, is energetically competitive with the initial pseudocubic phase. The phase behavior of this compound under compression and the structural and compressibility trends in AB(2)Se(4) selenides are discussed.
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Palabras clave:
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Ordered-vacancy compounds
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Initio molecular-dynamics
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Induced phase-transitions
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Total-Energy calculations
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Augmented-wave method
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High-pressure
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Ab initio
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Raman-Scattering
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Hydrostatic pressure
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Compound semiconductors
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Pseudocubic
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X-ray diffraction
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Derechos de uso:
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Reserva de todos los derechos
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Fuente:
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Journal of Physical Chemistry C. (issn:
1932-7447
) (eissn:
1932-7455
)
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DOI:
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10.1021/jp5077565
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Editorial:
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American Chemical Society
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Versión del editor:
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http://dx.doi.org/10.1021/jp5077565
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Código del Proyecto:
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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/ /
...[+]
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/ /
info:eu-repo/grantAgreement/GVA//ACOMP%2F2013%2F012/ES/Crecimiento y Caracterizacion de Nanocristales de Oxidos Metalicos Bajo Altas Presiones/
info:eu-repo/grantAgreement/MEC//CSD2007-00045/ES/MATERIA A ALTA PRESION/
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-C4-2-P/ES/OXIDOS METALICOS ABO3 EN CONDICIONES EXTREMAS/
info:eu-repo/grantAgreement/MICINN//MAT2010-21270-C04-04/ES/CRECIMIENTO Y CARACTERIZACION DE NANOESTRUCTURAS DE OXIDOS METALICOS BAJO ALTAS PRESIONES/ /
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Descripción:
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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/jp5077565
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Agradecimientos:
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This study was supported by the Spanish government MEC under Grant Nos: MAT2013-46649-C4-3-P, MAT2013-46649-C4-2-P, MAT2010-21270-C04-03/04, and CTQ2009-14596-C02-01, by MALTA Consolider Ingenio 2010 Project (CSD2007-00045) ...[+]
This study was supported by the Spanish government MEC under Grant Nos: MAT2013-46649-C4-3-P, MAT2013-46649-C4-2-P, MAT2010-21270-C04-03/04, and CTQ2009-14596-C02-01, by MALTA Consolider Ingenio 2010 Project (CSD2007-00045) and by Generalitat Valenciana (GVA-ACOMP-2013-1012). A.M. and P.R-H. acknowledge computing time provided by Red Espanola de Supercomputacion (RES) and MALTA-Cluster, and also to S. Munoz-Rodriguez for providing a data-parsing application. J.A.S. acknowledges Juan de la Cierva fellowship program for financial support.
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Tipo:
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Artículo
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