Parameters for temperature dependence of mean-square displacements for B-, Bi- and Tl-containing binary III-V compounds

Mean-square displacements were computed within the harmonic approximation from ab initio force constants for binary B-, Tl- and Bi-containing III-V compounds with the sphalerite crystal structure in the temperature range from 0 to 1000 K. A fitting scheme based on an Einstein model with a temperature-dependent characteristic frequency was applied to describe the temperature dependence of the mean-square displacements. Respective fit parameters, phonon dispersion relations and densities of states are given.