Errandonea, D.; Gomis, O.; Rodríguez Hernández, P.; Muñoz, A.; Ruiz Fuertes, J.; Gupta, M.; Achary, S.... (2018). High-pressure structural and vibrational properties of monazite-type BiPO4, LaPO4, CePO4, and PrPO4. Journal of Physics Condensed Matter. 30(6). https://doi.org/10.1088/1361-648X/aaa20d
Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/124595
Título:
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High-pressure structural and vibrational properties of monazite-type BiPO4, LaPO4, CePO4, and PrPO4
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Autor:
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Errandonea, D.
Gomis, O.
Rodríguez Hernández, Plácida
Muñoz, A.
Ruiz Fuertes, J.
Gupta, M.
Achary, S.N.
Hirsch, A.
Manjón, Francisco-Javier
Peters, L.
Roth, G.
Tyagi, A.K.
Bettinelli, Marco
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Entidad UPV:
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Universitat Politècnica de València. Departamento de Física Aplicada - Departament de Física Aplicada
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Fecha difusión:
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Resumen:
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[EN] Monazite-type BiPO4, LaPO4, CePO4, and PrPO4 have been studied under high pressure by ab initio simulations and Raman spectroscopy measurements in the pressure range of stability of the monazite structure. A good ...[+]
[EN] Monazite-type BiPO4, LaPO4, CePO4, and PrPO4 have been studied under high pressure by ab initio simulations and Raman spectroscopy measurements in the pressure range of stability of the monazite structure. A good agreement between experimental and theoretical Raman-active mode frequencies and pressure coefficients has been found which has allowed us to discuss the nature of the Raman-active modes. Besides, calculations have provided us with information on how the crystal structure is modified by pressure. This information has allowed us to determine the equation of state and the isothermal compressibility tensor of the four studied compounds. In addition, the information obtained on the polyhedral compressibility has been used to explain the anisotropic axial compressibility and the bulk compressibility of monazite phosphates. Finally, we have carried out a systematic discussion on the high-pressure behavior of the four studied phosphates in comparison to results of previous studies.
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Palabras clave:
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Monazite
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Orthophosphate
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High pressure
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Equation of state
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Raman
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Ab initio calculations
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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 Physics Condensed Matter. (issn:
0953-8984
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DOI:
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10.1088/1361-648X/aaa20d
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Editorial:
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IOP Publishing
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Versión del editor:
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htto://doi.org/10.1088/1361-648X/aaa20d
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Código del Proyecto:
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info:eu-repo/grantAgreement/MINECO//MAT2016-75586-C4-2-P/ES/COMPUESTOS ABO3 Y A2X3 EN CONDICIONES EXTREMAS DE PRESION Y TEMPERATURA/
info:eu-repo/grantAgreement/MINECO//MAT2015-71070-REDC/ES/MATERIA A ALTA PRESION. MALTA-CONSOLIDER TEAM/
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Agradecimientos:
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The authors are thankful for the financial support to this research from the Spanish Ministerio de Economia y Competitividad, the Spanish Research Agency, and the European Fund for Regional Development under Grant Nos: ...[+]
The authors are thankful for the financial support to this research from the Spanish Ministerio de Economia y Competitividad, the Spanish Research Agency, and the European Fund for Regional Development under Grant Nos: MAT2016-75586-C4-1-P/2-P/3-P and MAT2015-71070-REDC. AM and PR-H acknowledge computing time provided by Red Espanola de Supercomputacion (RES) and MALTA-Cluster.
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Tipo:
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Artículo
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