Furthermore, Bader charge analysis was performed for all surfaces to investigate the charge distribution among the surface atoms and the effect on the surface stability. For CBO, all simulations presented in this study considered a tetragonal unit cell of P4/ncc (130) symmetry, comprising 28 atoms, including 4 Cu, 8 Bi, and 16 O atoms. The CFO crystal structure corresponds to the R3m (166) space group in the hexagonal system. The unit cell comprises 12 atoms, including 3 Cu, 3 Fe, and 6 O atoms. The PAW pseudo-potentials employed in the simulations included the valence electron configurations of Cu (3d 10 4s 1 ), Bi (6s 2 6p 3 ), Fe (4s 1 3d 7 ), and O (2s 2 2p 4 ), with 11, 5, 8, and 6 electrons, respectively. In the PAW method, the remaining electrons, other than those in the valence space, are treated as frozen core electrons. We have investigated the (110), ( ), ( ), (001), and (012) surfaces for CFO and ( ), (100), and (001) surfaces for CBO. The side views of the geometries have been created with the VMD 53 molecular graphics viewer.