Theoretical and experimental study of the structural stability of TbPO 4 at high pressures

J. López-Solano*, P. Rodríguez-Hernández, A. Muñoz, O. Gomis, D. Santamaría-Perez, D. Errandonea, F. J. Manjón, R. S. Kumar, E. Stavrou, C. Raptis

*Corresponding author for this work

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40 Scopus citations

Abstract

We have performed a theoretical and experimental study of the structural stability of terbium phosphate at high pressures. Theoretical ab initio total-energy and lattice-dynamics calculations together with x-ray diffraction experiments have allowed us to completely characterize a phase transition at ∼9.8 GPa from the zircon to the monazite structure. Furthermore, total-energy calculations have been performed to check the relative stability of 17 candidate structures at different pressures and allow us to propose the zircon→monazite→scheelite→ SrUO4 -type sequence of stable structures with increasing pressure. In this sequence, sixfold P coordination is attained for the SrUO4 -type structure above 64 GPa. The whole sequence of transitions is discussed in association with the high-pressure structural behavior of oxides isomorphic to TbPO4.

Original languageEnglish
Article number144126
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume81
Issue number14
DOIs
StatePublished - 30 Apr 2010
Externally publishedYes

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