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

Abstract

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 (R(2+)X) and trivalent (R(3+)X) } monochalcogenides, group IV, III-V and II-VI semiconductors and the cohesive energy E(coh) (kcal mol(-1)) for the alkali halides and alkaline-earth chalcogenides with the product of ionic charges (Z(1)Z(2)) and nearest-neighbour distance d (Å). 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 (Å), 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%.

Correlation between ionic charge and the lattice constant of cubic perovskite solids

“…In previous studies, [15][16][17][18][19], we proposed simple expressions for the electronic, optical and mechanical properties such as heteropolar energy gaps (E c ), average energy gaps (E g ), crystal ionicity (f i ), dielectric constant (ε ∞ ), electronic susceptibility (χ), cohesive energy (E coh ), bulk modulus (B) and microhardness (H) of rocksalt, zinc blende and chalcopyrite structured solids in terms of the product of ionic charges of cation and anion by the following relations: Plot of log a (lattice constant in Å) against log r av (average ionic radii in Å) for perovskite oxides and halides. In the plots of log a and log r av , perovskite oxides lie on lines nearly parallel to the line for perovskite halides.…”

“…Recently, the present authors [15][16][17][18][19] have been evaluated the electronic, mechanical and optical properties of binary and complex crystals with the help of ionic charge theory of solids. This is due to the fact that the ionic charge depends on the number of valence electrons, which changes when a metal forms a compound.…”

Correlation between ionic charge and the optical properties of zinc blende and complex crystal structured solids

“…The ionic charge of any compound depends on the valence electrons, and changes when a metal forms a compound. In the previous work, [15][16][17][18][19][20], we proposed simple expressions for the electronic, optical and mechanical properties such as heteropolar energy gaps (E c ), average energy gaps (E g ), crystal ionicity (f i ), dielectric constant (ε ∞ ), electronic susceptibility (χ), cohesive energy (E coh ), bulk modulus (B) and microhardness (H) of rocksalt, zinc blende and chalcopyrite structured solids in terms of the product of ionic charges of cation and anion by the following relations:…”

“…Recently, the author [15][16][17][18][19][20] have been evaluated the structural, electronic, mechanical and ground state properties of binary and ternary crystals with the help of ionic charge theory of solids. This is due to the fact that the ionic charge depends on the number of valence electrons, which changes when a metal forms a compound.…”

Correlation between ground state properties and plasmon energy of ternary chalcopyrite semiconductors.

“…These electrons reside in the outermost shell of the atom. Verma and Bhardwaj [7][8],Verma and Sharma [9][10][11] …”