Figure 11.

(a) Lowest energy structure of the x = 0.125 supercell obtained by DFT calculations, as seen from the <100> (top), <010> (middle), and <001> (bottom) directions. For clarity, only a 2 × 2 × 1 slab containing DMA is presented. (b) DFT calculations of the energy surfaces obtained by rotating DMA and neighboring MA cations around the <100>, < 010>, and <001> directions within the nonrelaxed and relaxed x = 0.125 systems. (c) Snapshots of the MC simulations for a two-dimensional slice of a three-dimensional periodic slab representing the x = 0 and x = 0.2 compositions. The orientations of the MA and DMA dipoles are depicted by gray and red arrowheads, respectively. Reprinted with permission from ref (164). Copyright 2020 Springer Nature.