fig6
Figure 6. (A) Optimized quasi-cubic LaMnO3 (310) and (-310) grain boundaries, with and without oxygen defects; (B) The Bader charge distribution on the grain boundaries containing with and without oxygen defects; (C) Effect of oxygen defect construction on the Bader charge at the grain boundary surface; (D) DFT calculations of O2. The green, purple, and red spheres denote La, Mn, and O atoms, respectively. DFT: Density functional theory.
