Fig. 2: Average structure, small-box and big-box local structure analysis. | Nature Communications

Fig. 2: Average structure, small-box and big-box local structure analysis.

From: Beyond phase boundaries: atomic mechanisms governing structure and property variations in (K, Na)NbO3-based ferroelectrics

Fig. 2

a Neutron diffraction patterns of KNN-0.06BNZ, measured at BANK5 of the NOMAD instrument. b Experimental PDF within one unit cell ~4 Å, showing the nearest neighbor pairwise atom correlations. Peaks representing B–O, A–O/O–O, and A–B interatomic correlations are marked with arrows. The two shoulders at 2.5 and 3.2 Å are due to the A–O atomic bond. c Experimental and fitted G(r) profiles of KNN-0.06BNZ for interatomic distance r ~ 1–10 Å, incorporating individual atomic positions and anisotropic displacement parameters. d Fitting results of PDF and S(Q) data for KNN-0.06BNZ, obtained by the RMC modeling. Stereographic projections (left column) of the atomic polar displacement vectors along the [001] direction for e Bi and f Li atoms, and corresponding directional displacement (right column). Corresponding 2D probability distribution of g Bi and h Li atoms in KNN-0.06BNZ and KNN-0.06Li, respectively. The index of stereographic projection of (e, f) is referred to Fig. S22a.

Back to article page