Binary and ternary Nickel Sulfides: Structural properties of NiS and NiS doped with Fe/Se/Li

Using FP-LAPW method structural optical as well as thermal properties of binary and ternary nickel sulfides are calculated. Nickel sulfides are doped with Fe/ Se and Li . The comparative study of NiX ( X=S, Se, Te) have been studied. The effect of insertion Fe/Se/Li at the different position of NiS may be seen on volume, bond length as well as magnetic moment. From the partial density of states it confirms that near Fermi level Ni-d and S-p orbital mainly contribute and also responsible for the variation in different optical and thermal properties.