Empirical predictions for bulk and shear moduli of zinc-blende structured binary solids

Semi-Empirical Predictions for Hardness of Rare Earth Pyrochlores; High-Permittivity Dielectrics and Thermal Barrier Coating Materials

“…where K is crystal structure dependent constant with values of 0.50 and 0.59 for I − III− VI and II − IV− V chalcopyrites, respectively. Previously, many researchers have studied the static, dynamical, optical, mechanical and electronic properties of binary and ternary chalcopyrites semiconductors, and rare earth chalcogenides using empirical models based on plasmon oscillation theory of solids [28][29][30][31][32][33][34]. As per above study, the mechanical properties of pyrochlores have a fundamental relationship between hardness H and plasmon energy ℏ𝜔 .…”

“…Empirical relationships are most often accepted as the preferred technique for computational solid-state investigations. In earlier researches, author and co-workers have been reported the structural, mechanical and electronic properties of zinc-blende and rock-salt structured binary and ternary tetrahedral chalcopyrite semiconductors using various methods successfully [26][27][28][29][30][31][32][33][34]. Even though empirical relations frequently don't produce incredibly accurate answers for each unique substance, they can nevertheless be extremely helpful.…”

“…Herein, a model obtained from POT of solids is being put forward to investigate the mechanical properties of rare earth pyrochlore oxides. It is now widely accepted that a metal's plasmon energy changes [28][29][30][31][32][33][34][35], when it combines chemically to create a compound, conduction electrons in a metal are collectively excited to form plasma of energy ℏω .This energy depends upon the density of conduction band. Hence the plasmon energy is affected by the density of conduction electrons as well as effective number of valence electrons, both of which change in the formation of compound.…”

“…During last four decades, Kumar [37] has explored the relationships for electronic properties of chalcopyrite solids in term of plasmon energy. Gupta et al [34] and Verma et al [38] have established a relationships between the mechanical properties and melting point, inter-atomic distance and iconicity of the compounds. Verma et al [38] have developed an empirical relation between micro-hardness and bulk modulus for tetragonal structured chalcopyrite solids as follows…”

“…there is no correlation. A detailed study of elastic properties such as hardness of complex structured pyrochlores, covalent crystals and binary solids has been given elsewhere [34,35] and will not be discussed here. The properties of A 2 B 2 O 7 pyrochlore compounds have been thoroughly studied and some of these materials have been noticed for practical applications [4][5][6][7][8][9][10].…”