Extant ionic charge theory for bond orbital model based on the tight-binding method: A semi-empirical model applied to wide-bandgap II-VI and III-V semiconductors

摘要: Abstract In order to enhance the viability of this review for that issue, I suggest adding beginning Abstract: "Binary semiconductors with II-VI and III-V composition, owing their direct typically rather wide gap, are technologically important materials. The recent successful fabrication blue-green laser diode based on these compounds has renewed interest in physical properties correlations presented bond polarity (αp), hybrid covalent energy (V2) elastic constants (Cij) may be represented by linear equations. These simple function product ionic charges cation anion (Z1Z2) nearest neighbour distance (d A). On basis result a orbital calculations tight-binding method is used estimate covalency (αc), polar (V3), effective charge, transverse charge (eT), Kleinman׳s internal displacement parameter (ζ), bulk modulus (B), shear constant (C11−C12)/2, (G), Young׳s (Y), stretching force (α), bending (β) number ordered ANB8−N semiconductors. proposed expressions can applied broad selection materials predictions good agreement experimental data those from ab initio calculations.