High-pressure structural and vibrational properties of monazite-type BiPO4, LaPO4, CePO4, and PrPO4

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 pressu...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2017-12
Main Authors: Errandonea, Daniel, Gomis, Oscar, Rodriguez Hernandez, Placida, Munoz, Alfonso, Ruiz-Fuertes, Javier, Gupta, Mehak, Achary, S N N, Hirsch, Antje, Manjon Herrera, Francisco Javier, Peters, Lars, Roth, Georg, Tyagi, Avesh K, Bettinelli, Marco
Format: Article
Language:English
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Summary: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 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.
ISSN:1361-648X