Click the header of the following sections to expand them.
The following sections contain information of ZnS with Zn-substitutional Fe impurity with different charged state, q. A negative value of q means excess of electrons, and vice-versa.
Defect formation energy
Defect formation energy for both the relaxed and unrelaxed structures are shown in case of Zn-rich and Zn-poor environmental condition.
Zn-rich condition Zn-poor condition
Relaxation
The green arrows denote the forces acting on the atoms. Using BFGS algorithm, we relaxed the system and obtained the atomic positions with all components of all forces smaller than 1e-3 a.u. q=0 q=-1 q=+1
Density of states
The spin-polarized local density of states (DOS) curves are shown. Note that the curve is plotted referencing the pristine ZnS Fermi level at zero. The pristine Fermi level (Valence Band Maximum) is at 5.5452 eV.
