Fig. 4: Atomic structure of the APBs in the HZO film.
a Schematic illustration of the APBs in HZO film. b, c Planar-view atomic-resolved HAADF-STEM and iDPC-STEM images in which an APB is arrowed in yellow. Green and red arrows in (c) denoting the O-ionic displacements. d, e Cross-sectional atomic-resolved HAADF-STEM and iDPC-STEM images, an APB is located in the central area of this image. f, g Zoom-in HAADF-STEM and iDPC-STEM images of the yellow rectangles in (d) and (e). Atomic structure of the APB derived from the first-principles calculations, along the [001] and [100] zone axis, respectively. Blue dashed lines across the APB in (h, i) highlight the APB-induced atomic displacement; Green, blue and red balls indicate the O- atomic columns in left domain, right domain and antiphase boundary, respectively; Grey, purple and yellow balls denote the Hf/Zr atomic columns in left domain, right domain and antiphase boundary, respectively. j, Cross-sectional atomic-resolved iDPC-STEM image of the antiphase boundary. k, l In-plane lattice rotation (RX) and out-of-plane lattice rotation (RY) corresponding to the area in (j). Lattice modulation is revealed based on the RX and RY maps.
