“…The supercell of CdS with cubic structure, 2×1×1-unit cell dimension, ultra-soft pseudo-potentials, GGA-PBE conditions and energy cutoff (380 eV) [24,25], more details can be found in [26]. The 4d 10 5s 2 , 3d 6 4s 2 and 3s 2 3p 4 , electrons relevant to Cd, Fe and S atoms were employed for the pseudo-potential arrangements, respectively.…”