Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/218252
COMPARTIR / EXPORTAR:
logo share SHARE logo core CORE BASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE

Invitar a revisión por pares abierta
Título

Structural and Lattice-Dynamical Properties of Tb2O3 under Compression: A Comparative Study with Rare Earth and Related Sesquioxides

AutorIbáñez Insa, Jordi CSIC ORCID ; Sans, Juan Ángel; Cuenca-Gotor, V. P.; Oliva, Robert CSIC ORCID; Gomis, Óscar; Rodríguez-Hernández, P.; Muñoz-Martín, Alfonso CSIC ORCID ; Rodríguez-Mendoza, Ulises R.; Velázquez, M.; Veber, P.; Popescu, C.; Manjón, F. J.
Palabras claveTransition Pressure
Neodymium Oxide
Sesquioxides
Fecha de publicaciónjul-2020
EditorACS Publications
CitaciónInorganic chemistry, 59(14): 9648-9666 (2020)
ResumenWe 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.
Versión del editorhttps://doi.org/10.1021/acs.inorgchem.0c00834
URIhttp://hdl.handle.net/10261/218252
DOI10.1021/acs.inorgchem.0c00834
ISSN1520-510X
Aparece en las colecciones: (Geo3Bcn) Artículos




Ficheros en este ítem:
Mostrar el registro completo

CORE Recommender

PubMed Central
Citations

3
checked on 17-mar-2024

SCOPUSTM   
Citations

25
checked on 13-mar-2024

WEB OF SCIENCETM
Citations

23
checked on 26-feb-2024

Page view(s)

191
checked on 19-mar-2024

Download(s)

157
checked on 19-mar-2024

Google ScholarTM

Check

Altmetric

Altmetric


Artículos relacionados:


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.