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(a) Rietveld refinement result of at 910 K in the ferroelectric phase based on hexagonal symmetry. The open red circle and the black solid line represent observed and calculated intensities, respectively. (b) Temperature dependence of lattice constants. The isotropic atomic displacement parameters, , of the Y1 and O3 atoms are also shown in the inset. The lines are for visual guidance.
Schematic representation of the atomic displacements in associated with the different symmetry-modes of prototypic for . The arrows show the direction of the atomic displacements induced by the (a) , (b) , and (c) modes. (d) Changes in the relative strength of the mode amplitude in the experimental phases and in the minimum electron density between the Y1 and O3 ions from RT to 1000 K. The contributions of the , , and modes to the total atomic displacement are denoted by the filled diamond, inverted triangle, and circle, respectively. The minimum electron density is denoted by the open squares. The lines are for visual guidance.
Decomposition of the atomic displacements of the experimental phases into symmetry-modes of the prototypic phase in the vicinity of . All numerical values are given as multiples of 0.001 (in units of Å) to make the table easier to read. Amplitudes of each mode, , are also presented.
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