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

6533b81ffe1ef96bd1277b4e

RESEARCH PRODUCT

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

Marco Bettinelli Srungarpu N. Achary Avesh K. Tyagi Javier Ruiz-fuertes Daniel Errandonea M Gupta A. Hirsch Alfonso Muñoz Georg Roth Oscar Gomis Plácida Rodríguez-hernández Francisco Javier Manjón Lars Peters

subject

Equation of state Materials science Ab initio Thermodynamics 02 engineering and technology 010402 general chemistry 01 natural sciences symbols.namesake Ab initio quantum chemistry methods orthophospahte monazite General Materials Science Monazite Tensor Anisotropy Orthophosphate Raman equation of state Equation of state 021001 nanoscience & nanotechnology Condensed Matter Physics Ab initio calculations; Raman; equation of state; high pressure; monazite; orthophospahte 0104 chemical sciences High pressure high pressure Monazite FISICA APLICADA Compressibility symbols Ab initio calculations 0210 nano-technology Raman spectroscopy

description

[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.

year	journal	country	edition	language
2018-01-16

10.1088/1361-648x/aaa20d http://hdl.handle.net/11562/975844

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