Calculation of Debye-Waller Temperature Factors for GaAs

摘要

In this work we calculated the Debye-Waller factors (DWFs) of GaAs in the temperature range from 0.001 K up to 1000 K. The resulting temperature dependence is fitted using an approach outlined in the paper. For the calculation of the DWFs the phonon frequencies in GaAs were deduced from Hellmann-Feynman forces computed from supercells within the density functional theory approach. The calculated frequencies are compared with experimentally measured frequencies.