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

doi:10.1103/PhysRevB.81.144126

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

Research output: Contribution to journal › Article › peer-review

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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 language	English
Article number	144126
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	81
Issue number	14
DOIs	https://doi.org/10.1103/PhysRevB.81.144126
State	Published - 30 Apr 2010
Externally published	Yes

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López-Solano, J., Rodríguez-Hernández, P., Muñoz, A., Gomis, O., Santamaría-Perez, D., Errandonea, D., Manjón, F. J., Kumar, R. S., Stavrou, E., & Raptis, C. (2010). Theoretical and experimental study of the structural stability of TbPO ₄ at high pressures. Physical Review B - Condensed Matter and Materials Physics, 81(14), [144126]. https://doi.org/10.1103/PhysRevB.81.144126

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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.",

author = "J. L{\'o}pez-Solano and P. Rodr{\'i}guez-Hern{\'a}ndez and A. Mu{\~n}oz and O. Gomis and D. Santamar{\'i}a-Perez and D. Errandonea and Manj{\'o}n, {F. J.} and Kumar, {R. S.} and E. Stavrou and C. Raptis",

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López-Solano, J, Rodríguez-Hernández, P, Muñoz, A, Gomis, O, Santamaría-Perez, D, Errandonea, D, Manjón, FJ, Kumar, RS, Stavrou, E & Raptis, C 2010, 'Theoretical and experimental study of the structural stability of TbPO ₄ at high pressures', Physical Review B - Condensed Matter and Materials Physics, vol. 81, no. 14, 144126. https://doi.org/10.1103/PhysRevB.81.144126

TY - JOUR

T1 - Theoretical and experimental study of the structural stability of TbPO 4 at high pressures

AU - López-Solano, J.

AU - Rodríguez-Hernández, P.

AU - Muñoz, A.

AU - Gomis, O.

AU - Santamaría-Perez, D.

AU - Errandonea, D.

AU - Manjón, F. J.

AU - Kumar, R. S.

AU - Stavrou, E.

AU - Raptis, C.

PY - 2010/4/30

Y1 - 2010/4/30

N2 - 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.

AB - 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.

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DO - 10.1103/PhysRevB.81.144126

M3 - 文章

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VL - 81

JO - Physical Review B

JF - Physical Review B

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M1 - 144126

ER -

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

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