X-ray diffraction profiles of Yb2Ti2O7 at a few representative pressures. Arrows indicate the x-ray diffraction peaks due to the monoclinic phase at high pressure.
(Color online) The observed P-V variation fitted with the 3rd order Birch-Murghnan (B-M) equation of state for Yb2Ti2O7 pyrochlore and high pressure monoclinic phase. The blue dashed-dotted line represents the pressure induced volume variation obtained by the first principles calculations, and the red solid line is the B-M fit of the experimentally observed P-V data. The upper inset shows the variation of the x-position parameter of the O48f atoms at various pressures. The lower inset shows the crystal structure of the high pressure monoclinic phase.
(Color online) Rietveld refinement of the diffraction pattern of Yb2Ti2O7 at 40.4 GPa. The diffraction pattern consists of contributions from the pyrochlore phase, the high pressure monoclinic phase, the tungsten gasket, and the Cu pressure marker.
(Color online) The top panel shows the Raman spectrum of Yb2Ti2O7 pyrochlore at ambient pressure, with the modes labeled as P1 to P8. The bottom panel shows the evolution of the Raman modes of Yb2Ti2O7 at a few representative pressures (R stands for release).
(Color online) Variation of the Raman mode frequencies of Yb2Ti2O7 with pressure.
(Color online) Calculated enthalpy vs pressure for the parent cubic phase (solid black line) and daughter monoclinic phase (dashed line) of Yb2Ti2O7. The inset shows the variation of the enthalpy difference of the monoclinic phase (with respect to cubic phase) with pressure.
The refined atomic coordinates of the high pressure monoclinic phase of Yb2Ti2O7 at 30.5 GPa (space group: P21/c; lattice parameters a = 5.544 Å, b = 3.963 Å, c = 4.578 Å, and β = 104.663°).
Mode Grüneisen parameter of Raman modes.
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