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

doi:10.1103/PhysRevB.85.024117

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 journal › Article › peer-review

32 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 language	English
Article number	024117
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	85
Issue number	2
DOIs	https://doi.org/10.1103/PhysRevB.85.024117
State	Published - 23 Jan 2012
Externally published	Yes

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Stavrou, E., Tatsi, A., Raptis, C., Efthimiopoulos, I., Syassen, K., Muñoz, A., Rodríguez-Hernández, P., López-Solano, J., & Hanfland, M. (2012). Effects of pressure on the structure and lattice dynamics of TmPO ₄: Experiments and calculations. Physical Review B - Condensed Matter and Materials Physics, 85(2), Article 024117. https://doi.org/10.1103/PhysRevB.85.024117

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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.",

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AU - Stavrou, E.

AU - Tatsi, A.

AU - Raptis, C.

AU - Efthimiopoulos, I.

AU - Syassen, K.

AU - Muñoz, A.

AU - Rodríguez-Hernández, P.

AU - López-Solano, J.

AU - Hanfland, M.

PY - 2012/1/23

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N2 - 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.

AB - 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.

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JO - Physical Review B - Condensed Matter and Materials Physics

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

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