Fig. 2

a Degenerate states and b–e pin-PDOSs of cation-modified GSH-BFO systems. Whereas, b means the spin-PDOSs of and Fe-3d⁵ orbitals. c shows the spin-PDOSs of p orbitals of -COO⁻ and -SH groups. d–e reflect the spin-PDOSs of p orbitals of cation (M) and O-2p⁴ (Cl-3p⁵), respectively. The σ^* and π^* mean the anti-bonding orbitals for the σ and π bonding orbitals