Pressure-induced phase transformations in the Ba8Si46 clathrate

Lirong Yang, Y.M. Ma, T. Iitaka, J.S. Tse, Kenny Ståhl, Y. Ohishi, Y Wang, R.W. Zhang, J.F. Liu, H.K. Mao, J.Z. Jiang

    Research output: Contribution to journalJournal articleResearchpeer-review

    215 Downloads (Pure)

    Abstract

    The nature of isostructural transformations of a type-I Ba8Si46 clathrate has been studied by in situ high-pressure angle-dispersive x-ray powder diffraction using liquid He as pressure transmitting medium. The good quality of the diffraction data permitted refinement of structural and thermal parameters from Rietveld analysis. The results show that the first transition at 7 GPa is caused by the displacement of the Ba atoms in the Si-24 cages. The cause of the second transition at 15 GPa, characterized by a dramatic reduction of cell volume, is not as clear. Theoretical calculations predicted an electronic topological transition of Fermi surface at this pressure. Analysis of the anomalously large Si thermal parameters suggested a highly disordered Si framework. This disordering is probably static and may be due to the presence of Si vacancies. The latter hypothesis is supported by electronic calculations on model disordered systems.
    Original languageEnglish
    JournalPhysical Review B Condensed Matter
    Volume74
    Issue number24
    Pages (from-to)245209
    ISSN0163-1829
    DOIs
    Publication statusPublished - 2006

    Bibliographical note

    Copyright 2006 American Physical Society

    Keywords

    • SEMICONDUCTORS
    • SUPERCONDUCTIVITY
    • TOTAL-ENERGY CALCULATIONS
    • PRINCIPLES
    • X-RAY-DIFFRACTION
    • WAVE BASIS-SET
    • HYDRATE
    • COMPRESSIBILITY
    • AB-INITIO
    • COMPOUND

    Fingerprint Dive into the research topics of 'Pressure-induced phase transformations in the Ba8Si46 clathrate'. Together they form a unique fingerprint.

    Cite this