Theoretical and experimental study of the structural stability of TbPO4 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, and C. Raptis
Phys. Rev. B 81, 144126 – Published 30 April 2010
PDFHTMLExport Citation
Abstract
Authors
Article Text
  • INTRODUCTION
  • THEORETICAL AND EXPERIMENTAL METHODS
  • RESULTS AND DISCUSSION
  • CONCLUDING REMARKS
  • ACKNOWLEDGEMENTS
    • References

    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.

    • Figure
    • Figure
    • Figure
    • Figure
    • Figure
    • Figure
    • Figure
    • Received 1 March 2010

    DOI:https://doi.org/10.1103/PhysRevB.81.144126

    ©2010 American Physical Society

    Authors & Affiliations

    J. López-Solano1,*, P. Rodríguez-Hernández1, A. Muñoz1, O. Gomis2, D. Santamaría-Perez3, D. Errandonea4, F. J. Manjón5, R. S. Kumar6, E. Stavrou7, and C. Raptis7

    • 1MALTA Consolider Team, Departamento de Física Fundamental II, Universidad de La Laguna, La Laguna, Tenerife, Spain
    • 2Centro de Tecnologías Físicas, MALTA Consolider Team, Universitat Politècnica de València, 46022 Valencia, Spain
    • 3MALTA Consolider Team, Departamento de Química Física I, Universidad Complutense de Madrid, Avenida Complutense s/n, 28040 Madrid, Spain
    • 4MALTA Consolider Team, Fundación General de la Universitat de València, Edificio de Investigación, C. Dr. Moliner, 50, Burjassot, 46100 Valencia, Spain
    • 5Instituto de Diseño para la Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022 Valencia, Spain
    • 6High Pressure Science and Engineering Center, Department of Physics and Astronomy, University of Nevada–Las Vegas, 4505 Maryland Parkway, Las Vegas, Nevada 89154-4002, USA
    • 7Physics Department, National Technical University of Athens, GR-15780 Athens, Greece

    • *Corresponding author; javierl@marengo.dfis.ull.es

    Article Text (Subscription Required)

    Click to Expand

    References (Subscription Required)

    Click to Expand
    Issue

    Vol. 81, Iss. 14 — 1 April 2010

    Reuse & Permissions
    Access Options
    Author publication services for translation and copyediting assistance advertisement

    Authorization Required

    Log In
    Other Options
    ×

    Download & Share

    PDFExportReuse & PermissionsCiting Articles (44)
    ×

    Images

    ×

    Sign up to receive regular email alerts from Physical Review B

    Log In

    Cancel
    ×

    Search

    Article Lookup

    Paste a citation or DOI
    Enter a citation
    ×