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Isostructural second-order phase transition of b-Bi2O3 at high pressures: an experimental and theoretical study
Authors
A. Beltrán
A. L. J. Pereira
+82 more
A. Muñoz
Ai Z.
Akahama Y.
Ayala A.
Bajaj A.
Balic-Zunic T.
Bessekhouad Y.
Bhande S. S.
Blower S. K.
Blöchl P. E.
Brezesinski K.
C. Popescu
Cabot A.
Chen R.
Cheng H.
Cheng L.
Chouinard C.
Debernardi A.
Denisov V. N.
Dove M. T.
Efthimiopoulos I.
Elbatal F. H.
Errandonea D.
F. J. Manjón
Fauth F.
Friedrich A.
Friedrich A.
Frogley M. D.
Ghedia S.
Gomez C. L.
Gualtieri A. F.
Hammersley A. P.
Harwig H. A.
Hohenberg P.
Hull S.
Iyyapushpam S.
J. A. Sans
Jovalekic C.
Kharton V. V.
Kraus W.
Kumada N.
Li M.
Li R.
Liu Y. D.
Locherer T.
Lundegaard L. F.
Lundegarrd L. F.
Maeder T.
Mao M. K.
Matsumoto A.
Matsumoto A.
Monnereau O.
Nunn S. D.
O. Gomis
Olijnyk H.
Olsen L. A.
Olsen L. A.
Olsen L. A.
Olsen L. A.
Orera A.
P. Rodríguez-Hernández
Pandey K. K.
Parlinski K.
Perdew J. P.
Pereira A. L. J.
Pereira A. L. J.
Pereira A. L. J.
Qiu Y.
R. Vilaplana
Salazar-Pérez A. J.
Salazar-Pérez A. J.
Sammes N. M.
Schneider V. E.
Shuk P.
Stoltzfus M. W.
Toby B. H.
Weck G.
Won-in K.
Yan Y.
Zheng F. L.
Zhou L.
Zunic T. B.
Publication date
1 September 2014
Publisher
'American Chemical Society (ACS)'
Doi
Cite
Abstract
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/jp507826jWe report a joint experimental and theoretical study of the structural and vibrational properties of synthetic sphaerobismoite (beta-Bi2O3) at high pressures in which room-temperature angle-dispersive X-ray diffraction (XRD) and Raman scattering measurements have been complemented with ab initio total energy and lattice dynamics calculations. Striking changes in Raman spectra were observed around 2 GPa, whereas X-ray diffraction measurements evidence no change in the tetragonal symmetry of the compound up to 20 GPa; however, a significant change exists in the compressibility when increasing pressure above 2 GPa. These features have been understood by means of theoretical calculations, which show that beta-Bi2O3 undergoes a pressure-induced isostructural phase transition near 2 GPa. In the new isostructural beta' phase, the Bi3+ and O2- environments become more regular than those in the original beta phase because of the strong decrease in the activity of the lone electron pair of Bi above 2 GPa. Raman measurements and theoretical calculations provide evidence of the second-order nature of the pressure-induced isostructural transition. Above 20 GPa, XRD measurements suggest a partial amorphization of the sample despite Raman measurements still show weak peaks, probably related to a new unknown phase which remains up to 27 GPa. On pressure release, XRD patterns and Raman spectra below 2 GPa correspond to elemental Bi-I, thus evidencing a pressure-induced decomposition of the sample during downstroke.Financial support from the Spanish Consolider Ingenio 2010 Program (MALTA Project CSD2007-00045) is acknowledged. This work was also supported by Brazilian Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) under Project 201050/2012-9, Spanish MICINN under Projects MAT2010-21270-004-01/03/04 and MAT2013-46649-C4-2/3/4-P, Spanish MINECO under Project CTQ2012-36253-C03-02, and from Vicerrectorado de Investigacion de la Universitat Politecnica de Valencia under Projects UPV2011-0914 PAID-05-11 and UPV2011-0966 PAID-06-11. Supercomputer time has been provided by the Red Espanola de Supercomputacion (RES) and the MALTA cluster. JAS. acknowledges Juan de la Cierva fellowship program for financial support.Pereira, ALJ.; Sans Tresserras, JÁ.; Vilaplana Cerda, RI.; Gomis, O.; Manjón Herrera, FJ.; Rodriguez-Hernandez, P.; Muñoz, A.... (2014). Isostructural second-order phase transition of b-Bi2O3 at high pressures: an experimental and theoretical study. Journal of Physical Chemistry C. 118(40):23189-23201. https://doi.org/10.1021/jp507826jS23189232011184
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