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

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Abstract:

Mean‐square displacements were computed within the harmonic approximation from ab initio force constants for binary B‐, Tl‐ and Bi‐containing III–V compounds in sphalerite crystal structures in the temperature range from 0 to 1000 K in steps of 1 K. An Einstein model with a temperature‐dependent characteristic frequency was used to model the temperature dependence of the mean‐square displacements. A Gaussian was fitted to the temperature dependence of the characteristic frequency and parameters of the Gaussian are given. Phonon dispersion relations and densities of states derived during the computation of the mean‐square displacements are also shown.

Document Type: Research Article

DOI: https://doi.org/10.1107/S0108767312002681

Publication date: 2012-05-01

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