Structural and Lattice-Dynamical Properties of Tb2O3 under Compression: A Comparative Study with Rare Earth and Related Sesquioxides
We report a joint experimental and theoretical investigation of the high pressure structural and vibrational properties of terbium sesquioxide (Tb2O3). Powder X-ray diffraction and Raman scattering measurements show that cubic Ia3̅ (C-type) Tb2O3 undergoes two phase transitions up to 25 GPa. We obse...
| Autores: | , , , , , , , , , , , |
|---|---|
| Tipo de recurso: | artículo |
| Fecha de publicación: | 2020 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/218252 |
| Acceso en línea: | http://hdl.handle.net/10261/218252 |
| Access Level: | acceso abierto |
| Palabra clave: | Transition Pressure Neodymium Oxide Sesquioxides |
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oai:digital.csic.es:10261/218252 |
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| dc.title.none.fl_str_mv |
Structural and Lattice-Dynamical Properties of Tb2O3 under Compression: A Comparative Study with Rare Earth and Related Sesquioxides |
| title |
Structural and Lattice-Dynamical Properties of Tb2O3 under Compression: A Comparative Study with Rare Earth and Related Sesquioxides |
| spellingShingle |
Structural and Lattice-Dynamical Properties of Tb2O3 under Compression: A Comparative Study with Rare Earth and Related Sesquioxides Ibáñez Insa, Jordi Transition Pressure Neodymium Oxide Sesquioxides |
| title_short |
Structural and Lattice-Dynamical Properties of Tb2O3 under Compression: A Comparative Study with Rare Earth and Related Sesquioxides |
| title_full |
Structural and Lattice-Dynamical Properties of Tb2O3 under Compression: A Comparative Study with Rare Earth and Related Sesquioxides |
| title_fullStr |
Structural and Lattice-Dynamical Properties of Tb2O3 under Compression: A Comparative Study with Rare Earth and Related Sesquioxides |
| title_full_unstemmed |
Structural and Lattice-Dynamical Properties of Tb2O3 under Compression: A Comparative Study with Rare Earth and Related Sesquioxides |
| title_sort |
Structural and Lattice-Dynamical Properties of Tb2O3 under Compression: A Comparative Study with Rare Earth and Related Sesquioxides |
| dc.creator.none.fl_str_mv |
Ibáñez Insa, Jordi Sans, Juan Ángel Cuenca-Gotor, V. P. Oliva, Robert Gomis, Óscar Rodríguez-Hernández, P. Muñoz-Martín, Alfonso Rodríguez-Mendoza, Ulises R. Velázquez, M. Veber, P. Popescu, Catalina Manjón, F. J. |
| author |
Ibáñez Insa, Jordi |
| author_facet |
Ibáñez Insa, Jordi Sans, Juan Ángel Cuenca-Gotor, V. P. Oliva, Robert Gomis, Óscar Rodríguez-Hernández, P. Muñoz-Martín, Alfonso Rodríguez-Mendoza, Ulises R. Velázquez, M. Veber, P. Popescu, Catalina Manjón, F. J. |
| author_role |
author |
| author2 |
Sans, Juan Ángel Cuenca-Gotor, V. P. Oliva, Robert Gomis, Óscar Rodríguez-Hernández, P. Muñoz-Martín, Alfonso Rodríguez-Mendoza, Ulises R. Velázquez, M. Veber, P. Popescu, Catalina Manjón, F. J. |
| author2_role |
author author author author author author author author author author author |
| dc.contributor.none.fl_str_mv |
Generalitat Valenciana Ministerio de Economía y Competitividad (España) García-Castellanos, Daniel [0000-0001-8454-8572] Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72] |
| dc.subject.none.fl_str_mv |
Transition Pressure Neodymium Oxide Sesquioxides |
| topic |
Transition Pressure Neodymium Oxide Sesquioxides |
| description |
We report a joint experimental and theoretical investigation of the high pressure structural and vibrational properties of terbium sesquioxide (Tb2O3). Powder X-ray diffraction and Raman scattering measurements show that cubic Ia3̅ (C-type) Tb2O3 undergoes two phase transitions up to 25 GPa. We observe a first irreversible reconstructive transition to the monoclinic C2/m (B-type) phase at ∼7 GPa and a subsequent reversible displacive transition from the monoclinic to the trigonal P3̅m1 (A-type) phase at ∼12 GPa. Thus, Tb2O3 is found to follow the well-known C → B → A phase transition sequence found in other cubic rare earth sesquioxides with cations of larger atomic mass than Tb. Our ab initio theoretical calculations predict phase transition pressures and bulk moduli for the three phases in rather good agreement with experimental results. Moreover, Raman-active modes of the three phases have been monitored as a function of pressure, while lattice-dynamics calculations have allowed us to confirm the assignment of the experimental phonon modes in the C- and A-type phases as well as to make a tentative assignment of the symmetry of most vibrational modes in the B-type phase. Finally, we extract the bulk moduli and the Raman-active mode frequencies together with their pressure coefficients for the three phases of Tb2O3. These results are thoroughly compared and discussed in relation to those reported for rare earth and other related sesquioxides as well as with new calculations for selected sesquioxides. It is concluded that the evolution of the volume and bulk modulus of all the three phases of these technologically relevant compounds exhibit a nearly linear trend with respect to the third power of the ionic radii of the cations and that the values of the bulk moduli for the three phases depend on the filling of the f orbitals. |
| publishDate |
2020 |
| dc.date.none.fl_str_mv |
2020 2020 2020 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article http://purl.org/coar/resource_type/c_6501 |
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article |
| dc.identifier.none.fl_str_mv |
http://hdl.handle.net/10261/218252 |
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http://hdl.handle.net/10261/218252 |
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Inglés |
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Inglés |
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info:eu-repo/semantics/openAccess |
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openAccess |
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ACS Publications |
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ACS Publications |
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reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC instname:Consejo Superior de Investigaciones Científicas (CSIC) |
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Consejo Superior de Investigaciones Científicas (CSIC) |
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DIGITAL.CSIC. Repositorio Institucional del CSIC |
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DIGITAL.CSIC. Repositorio Institucional del CSIC |
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Structural and Lattice-Dynamical Properties of Tb2O3 under Compression: A Comparative Study with Rare Earth and Related SesquioxidesIbáñez Insa, JordiSans, Juan ÁngelCuenca-Gotor, V. P.Oliva, RobertGomis, ÓscarRodríguez-Hernández, P.Muñoz-Martín, AlfonsoRodríguez-Mendoza, Ulises R.Velázquez, M.Veber, P.Popescu, CatalinaManjón, F. J.Transition PressureNeodymium OxideSesquioxidesWe report a joint experimental and theoretical investigation of the high pressure structural and vibrational properties of terbium sesquioxide (Tb2O3). Powder X-ray diffraction and Raman scattering measurements show that cubic Ia3̅ (C-type) Tb2O3 undergoes two phase transitions up to 25 GPa. We observe a first irreversible reconstructive transition to the monoclinic C2/m (B-type) phase at ∼7 GPa and a subsequent reversible displacive transition from the monoclinic to the trigonal P3̅m1 (A-type) phase at ∼12 GPa. Thus, Tb2O3 is found to follow the well-known C → B → A phase transition sequence found in other cubic rare earth sesquioxides with cations of larger atomic mass than Tb. Our ab initio theoretical calculations predict phase transition pressures and bulk moduli for the three phases in rather good agreement with experimental results. Moreover, Raman-active modes of the three phases have been monitored as a function of pressure, while lattice-dynamics calculations have allowed us to confirm the assignment of the experimental phonon modes in the C- and A-type phases as well as to make a tentative assignment of the symmetry of most vibrational modes in the B-type phase. Finally, we extract the bulk moduli and the Raman-active mode frequencies together with their pressure coefficients for the three phases of Tb2O3. These results are thoroughly compared and discussed in relation to those reported for rare earth and other related sesquioxides as well as with new calculations for selected sesquioxides. It is concluded that the evolution of the volume and bulk modulus of all the three phases of these technologically relevant compounds exhibit a nearly linear trend with respect to the third power of the ionic radii of the cations and that the values of the bulk moduli for the three phases depend on the filling of the f orbitals.The authors are thankful for the financial support of Generalitat Valenciana under Project PROMETEO 2018/ 123-EFIMAT and of the Spanish Ministerio de Economiá y Competitividad under Projects MAT2015-71035-R, MAT2016-75586-C4-2/3/4-P, and FIS2017-2017-83295-P as well as MALTA Consolider Team research network under project RED2018-102612-T. J.A.S. also acknowledges the Ramón y Cajal program for funding support through RYC- 2015-17482. A.M. and P.R.-H. acknowledge computing time provided by Red Española de Supercomputación (RES) and the MALTA Consolider Team cluster. HP-XRD experiments were performed at MPSD beamline of Alba Synchrotron (experiment no. 2016071772).Peer reviewedACS PublicationsGeneralitat ValencianaMinisterio de Economía y Competitividad (España)García-Castellanos, Daniel [0000-0001-8454-8572]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202020202020info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501http://hdl.handle.net/10261/218252reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2015-71035-Rinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2016-75586-C4-2-Pinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2017-83295-Pinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2016-75586-C4-3-Pinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2016-75586-C4-4-Phttps://doi.org/10.1021/acs.inorgchem.0c00834Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2182522026-05-22T06:33:51Z |
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15.811543 |