Calculation of the elastic properties of CuCl

Abstract

The elastic constants of CuCl with zinc-blende structure are calculated by means of two processes. By using, first, a classical bond-orbital model based on the tight-binding method, and secondly, an approach which combines the latter model with an adjusted empirical pseudopotential method. The bond length d, bond polarity α p, bulk modulus B, elastic shear constants (C 11-C 12) 2 , bond-stretching force constant α, bond-bending force constant β, internal displacement parameter ξ, effective atomic charge Z ∗ , transfer parameter β ∗ , transverse charge e T ∗ , and piezoelectric charge e p ∗ are calculated with both methods. The results are compared, with previous theoretical estimates and experiments.