High-pressure structural study of yttrium monochalcogenides from experiment and theory

Publication: Research - peer-reviewJournal article – Annual report year: 2011

  • Author: Vaitheeswaran, G.

    University of Hyderabad

  • Author: Kanchana, V.

    Indian Institute of Technology Hyderabad, India

  • Author: Svane, A.

    Aarhus University

  • Author: Christensen, N. E.

    Aarhus University

  • Author: Olsen, J. Staun

    Niels Bohr Institute

  • Author: Jorgensen, J-E

    Aarhus University

  • Author: Gerward, Leif

    Department of Physics, Technical University of Denmark, Denmark

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High-pressure powder x-ray diffraction experiments using synchrotron radiation are performed on the yttrium monochalcogenides YS, YSe, and YTe up to a maximum pressure of 23 GPa. The ambient NaCl structure is stable throughout the pressure range covered. The bulk moduli are determined to be 93, 82, and 67 GPa for YS, YSe, and YTe, respectively. First-principles total energy calculations are carried out using the full-potential linear muffin-tin orbital method. The calculated and measured lattice constants and bulk moduli are in good agrement. Under applied pressure, the yttrium monochalcogenides are predicted to undergo a structural transition. Assuming that the high-pressure phase corresponds to the CsCl crystal structure, transition pressures of 53, 36, and 14 GPa are found for YS, YSe, and YTe, respectively.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Issue number18
Pages (from-to)184108
StatePublished - 2011
CitationsWeb of Science® Times Cited: 7
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ID: 5604893