Fig. 3: Structural mapping of the coupling between O-anions displacement and A/B-cations displacement.
From: Unveiling the ferrielectric nature of PbZrO3-based antiferroelectric materials
a–d The [001]p projected structure of PbZrO3 AFE phase (ref. 11) and experimental ABF images of PLZST system, where purple, green, and orange balls represent A-cations, B-cations, and O-anions, respectively. The axis of “aO/bO” and “aP/bP” refer to orthorhombic and pseudocubic unit cell, respectively. The directions of “x/y” are defined as the [\(\bar 1\)10]p/[\(\bar 1\bar 1\)0]p, respectively. e–h, (i–l), and (m–p) are the corresponding mappings of relative cations displacement (DAB), tilts and distortion of BO6 octahedra, and y-rippling of O-sublattice, respectively. The black/red/cyan lines in (i) highlight the displacement behaviors of O-anions along x- and y-direction in PbZrO3. The (e–h) only show the horizontal component of DAB for clarity. The color scales represent local amplitude of y-rippling of O-sublattice, which is defined as Ɵ, i.e., the angle between O–O bond in a row and horizontal x-direction. The mapping of x-rippling of O-sublattice is not shown because it can be accessible in the corresponding quantitative profiles presented in Fig. 4.
