Temperature-dependent Debye-Waller factors for semiconductors with the wurtzite-type structure

Acta Crystallogr A. 2009 May;65(Pt 3):227-31. doi: 10.1107/S0108767309004966. Epub 2009 Mar 13.

Abstract

We computed Debye-Waller factors in the temperature range from 0.1 to 1000 K for AlN, GaN, InN, ZnO and CdO with the wurtzite-type structure. The Debye-Waller factors were derived from phonon densities of states obtained from Hellmann-Feynman forces computed within the density-functional-theory formalism. The temperature dependences of the Debye-Waller factors were fitted and fit parameters are given.