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Structural and vibrational study of cubic Sb2O3 under high pressure

dc.contributor.authorPereira, André L. J.
dc.contributor.authorGracia, Lourdes
dc.contributor.authorSantamaría Pérez, D.
dc.contributor.authorVilaplana, Rosario
dc.contributor.authorManjón, F. J.
dc.contributor.authorErrandonea, Daniel
dc.contributor.authorNalín, M.
dc.contributor.authorBeltran, Armando
dc.date.accessioned2013-05-06T17:25:41Z
dc.date.available2013-05-06T17:25:41Z
dc.date.issued2012
dc.identifier.issn1098-0121
dc.identifier.issn1550-235X
dc.identifier.urihttp://hdl.handle.net/10234/62573
dc.descriptionWe report an experimental and theoretical study of antimony oxide (Sb2O3) in its cubic phase (senarmontite) under high pressure.X-ray diffraction and Raman scattering measurements up to 18 and 25GPa, respectively, have been complementedwith ab initio total-energy and lattice-dynamics calculations.X-ray diffractionmeasurements do not provide evidence of a space-group symmetry change in senarmontite up to 18 GPa. However, Raman scattering measurements evidence changes in the pressure coefficients of the Raman mode frequencies at 3.5 and 10 GPa, respectively. The behavior of the Raman modes with increasing pressure up to 25 GPa is fully reproduced by the lattice-dynamics calculations in cubic Sb2O3. Therefore, the combined analysis of both experiments and lattice-dynamics calculations suggest the occurrence of two isostructural phase transformations at 3.5 and 10 GPa, respectively. Total-energy calculations show that the isostructural phase transformations occur through local atomic displacements in which senarmontite loses its molecular character to become a three-dimensional solid. In addition, our calculations provide evidence that cubic senarmontite cannot undergo a phase transition to orthorhombic valentinite at high pressure, and that a phase transition to a β-Bi2O3-type structure is possible above 25 GPa.ca_CA
dc.format.extent11 p.ca_CA
dc.format.mimetypeapplication/pdfca_CA
dc.language.isoengca_CA
dc.publisherAmerican Physical Societyca_CA
dc.relation.isPartOfPhysical review B, Volume 85, Issue 17, Mayca_CA
dc.rights©2012 American Physical Societyca_CA
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/*
dc.titleStructural and vibrational study of cubic Sb2O3 under high pressureca_CA
dc.typeinfo:eu-repo/semantics/articleca_CA
dc.identifier.doihttp://dx.doi.org/10.1103/PhysRevB.85.174108
dc.rights.accessRightsinfo:eu-repo/semantics/openAccessca_CA
dc.relation.publisherVersionhttp://prb.aps.org/abstract/PRB/v85/i17/e174108ca_CA
dc.type.versioninfo:eu-repo/semantics/publishedVersionca_CA


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