The First Principle of the Electronic Structure of PbS

Based on the pseudopotential linearized plane-wave method of first principle,the calculations of the total energy and the equilibrium lattice constant for the PbS (InS,NaCl and CsCl) compound have been performed within different exchange correlation potentials (DECP) on both the generalized gradient approximation (GGA) and the local density approximation (LDA). The effects of DECP on the band structure,the density of states (DOS),the partial density of states and the band gap are discussed. The energy calculation shows that the NaCl structure is found to be the most stable one than that of CsCl structure and ZnS structure.