Figure 5

(a–f) Band structure and PDOS of p and d orbitals and spin density difference in the presence of transition metal impurity (Ni), (g–i) in the presence of the S vacancy, and (m–r) in the presence of the Pd vacancy.

(a–f) Band structure and PDOS of p and d orbitals and spin density difference in the presence of transition metal impurity (Ni), (g–i) in the presence of the S vacancy, and (m–r) in the presence of the Pd vacancy.