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. 2022 Dec 8;126(50):21453–21466. doi: 10.1021/acs.jpcc.2c06879

Figure 2.

Figure 2

Simulated unit cells used in this work. (a) An undoped bulk-like rhombohedral (R)-phase BFO structure. Blue boxes indicate the O atoms (red spheres) considered to be in “equatorial” environments, whereas the other O atoms are in “longitudinal” environments, (b) the 25% Mn, 25% La, and 50% Mn BFO systems, and (c) the 25% La-doped BFO system. The oxygen ions are labeled according to their position and environment: (i) O3–O6 are designated as the “equatorial near Mn” environment, (ii) O9–O12 are in the “equatorial not-near Mn” environment, (iii) O1 and O2 are in the “nonequatorial near La” environment, and (iv) O7 and O8 are in the “nonequatorial not-near La” environment. For clarity, O ions outside of the unit cell are shown, which means more than one periodic image of certain O ions are present. As expected, the applied in-plane strain stretches the b and c lattice vectors and simultaneously shrinks the lattice vector.