Correlation between ionic charge and ground-state properties in rocksalt and zinc blende structured solids

In this paper we have evaluated the ground-state properties (i.e., bulk modulus and cohesive energy) of rocksalt and zinc blende structured solids. We have presented two expressions relating the bulk modulus B (GPa) for the alkali halides, alkaline-earth chalcogenides, transition metal nitrides, rare-earth {divalent (R2+X) and trivalent (R3+X) } monochalcogenides, group IV, III-V and II-VI semiconductors and the cohesive energy Ecoh (kcal mol-1) for the alkali halides and alkaline-earth chalcogenides with the product of ionic charges (Z1Z2) and nearest-neighbour distance d (A). The bulk moduli and cohesive energy of rocksalt and zinc blende type structure compounds exhibit a linear relationship when plotted on a log-log scale against the nearest-neighbour distance d (A), but fall on different straight lines according to the ionic charge product of the compounds. We have applied the modified relation on rocksalt and zinc blende structured solids and found a better agreement with experimental data as compared to the values evaluated by earlier researchers. The results for bulk modulus differ from experimental values by the following amounts: BaO-0%, LiCl-0%, LaS-0%, SmSe-0%, ZnS-0%, CdS-0%, GaP-0%, InP-0%, MgO-0.61%, CaO-0.89%, SmS-1.7%, YbSe-1.6%, UP-1.9%, EuSe-1.9%; and the results for cohesive energy differ from experimental values by the following amounts: LiCl-0.49%, KF-0.51%, RbF-0.54%, SrO-1.2%, NaCl-1.6%, NaF-1.8%, MgSe-1.9%