Effects of pressure on the structure and lattice dynamics of TmPO 4: Experiments and calculations

E. Stavrou*, A. Tatsi, C. Raptis, I. Efthimiopoulos, K. Syassen, A. Muñoz, P. Rodríguez-Hernández, J. López-Solano, M. Hanfland

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

29 Scopus citations

Abstract

Thulium phosphate (TmPO 4) with the tetragonal zircon-type structure has been studied using angle-dispersive powder x-ray diffraction and Raman spectroscopy in a diamond anvil cell up to 55 GPa (at room temperature). The results from both experimental methods reveal a pressure-induced structural phase transition from zircon to a scheelite-type structure at 20 GPa. At the same pressure, a second phase with the monazite structure is also formed at a low concentration, which decreases and eventually vanishes with increasing pressure. Our ab initio total-energy and lattice-dynamics calculations are in good agreement with experimental findings. The calculations indicate that the main transition to the scheelite structure is related with the softening of a silent B 1u mode. Upon decompression, TmPO 4 reverses back to the original zircon structure showing significant hysteresis. The results are discussed in relation to the observed general structural systematics and phase transition sequences in zircon-type APO 4 orthophosphates under pressure.

Original languageEnglish
Article number024117
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume85
Issue number2
DOIs
StatePublished - 23 Jan 2012
Externally publishedYes

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