Debye-Waller factors of zinc-blende-structure materials - a lattice dynamical comparison

Lattice dynamical calculations to the full accuracy of the models are presented for the Debye-Waller B values for 17 zinc-blende-structure materials over the temperature range 1 to 1000 K (where appropriate). The materials are GaP, GaSb, GaAs, InP, InSb, InAs, ZnO, ZnS, ZnSe, ZnTe, CdTe, HgSe, HgTe, CuCl, CuBr, CuI and SiC. The models considered were the best lattice dynamical models available that have been fitted to phonon frequencies measured by neutron scattering. These include the shell model, the valence-shell model, the deformation-dipole model, the deformation-ion model and the rigid-ion model. From one to five models were used for each material, depending on the availability of published parameters. For some materials different parametrizations of the same model were examined. Intermodel comparisons show that the substantial difference in B values predicted by different models is attributable principally to the different eigenvectors they produce. Comparisons with fairly recent experimental results highlight the paucity of reliable measured values as a function of temperature and the unreliability and frequent inadequacy of models. The 14-parameter shell model is generally found to be the best.