Parameterization of the temperature dependence of the Debye–Waller factors

Abstract

Parameterization has been made for the temperature dependence of the Debye–Waller factors of 68 elemental crystals and 17 compounds with the zinc-blende structure. The Debye–Waller factors of 46 elemental crystals were calculated based on the available phonon density of states, and those of the remaining 22 elemental crystals were estimated using the Debye approximation for the phonon density of states. The Debye–Waller factors of the zinc-blende compounds were obtained from the 14-parameter shell-model calculations of Reid [Acta Cryst. (1983), A39, 1–13].