Analysis of Crystal Binding and Thermoelastic Properties of Cuprous Halides, Silver Halides, and Thallous Halides

Abstract

Crystals of cuprous halides, silver halides, and thallous halides are found t o show significantly different behaviour from that of alkali halides. This difference is mainly due to the presence of outermost d-electrons present in Cu+, Agf, and T1+ ions. I n t,he present paper an analytical potential form is used for the overlap repulsive energy derived by Harrison from quantum mechanical considerations. The parameters in this potential form have direct correlation with the valence state energies for outermost d-electrons. The potential model is applied to calculate the cohesive energies, pressure derivatives of bulk modulus, Griineisen parameter and its volume dependence using different existing theories. ES

Bulk modulus of semiconductors and its pressure derivatives

“…Later, Lam et al [12] explored the microscopic origin of the above empirical relation, excluding correlation effects. However, in both these studies, the authors did not include the group I-VII semiconductor binary compounds, even though they crystallize in the same four-fold crystal structure [13][14][15][16] and play an important role in various physical properties.…”

“…The second pressure derivatives of bulk modulus were calculated with equation(17)using the experimental value for K o and the experimental/calculated value for K 0 o . The fourth and sixth columns show the contribution of the correlation term to K 0 o and K 00 o , calculated from the second part of equations(16) and(17), respectively.Almost all experimental values used in tables 1 and 2 were obtained from the Landolt-Bo¨rnstein tables[23].400G. Misra et al…”

“…The first pressure derivatives of the bulk modulus were calculated with equation(16) using the experimental value for K o . The second pressure derivatives of bulk modulus were calculated with equation(17)using the experimental value for K o and the experimental/calculated value for K 0 o .…”