Elastic properties of Zinc sulfide by using generalized gradient approximations

The plane-wave pseudo-potential (PW-PP) technique is used to explore the elastic characteristics of Zinc sulfide based on "first-principle density functional theory (DFT) with generalized gradient approximation (GGA)". The computed parameters match the experimental and other theoretical results quite well. The Bulk modulus B, compressibility K, Young's modulus Y , shear modulus G, and Poisson's ratio σ, as well as the optimised lattice parameters, independent elastic constants (C₁₁, C₁₂, C₁₃, C₃₃, C₄₄, and C₆₆), have all been evaluated and discussed. Valuable information on structural and elastic properties needs understanding of properties of materials for microscopic perspective. The rationale for this is because structural characteristics can reveal a lot about the nature of interatomic binding interactions in solids in great detail. Key words: density functional theory, density of states, pseudo-potentials, generalized gradient approximation, elastic constants. (author)