Publication: Temperature dependence of the optical response: Application to bulk GaAs using first-principles molecular dynamics simulations

All || By Area || By Year

Title	Temperature dependence of the optical response: Application to bulk GaAs using first-principles molecular dynamics simulations
Authors/Editors*	Z. A. Ibrahim, A. I. Shkrebtii, M. J. G. Lee, K. Vynck, T. Teatro, W. Richter, T. Trepk, and T. Zettler
Where published*	Phys. Rev. B, 77, 2008, accepted for publication
How published*	Journal
Year*	2008
Volume
Number
Pages
Publisher
Keywords
Link
Abstract	We present a novel approach that takes into account lattice dynamical effects in calculating the optical response of semiconductors by averaging over several perturbed configurations of a supercell extracted from molecular dynamic simulations. The validity of this approach is confirmed by comparing our results for the dielectric function of bulk GaAs in the range 0 to 700 K with our highly accurate ellipsometry measurements. The results of our approach resolve the serious discrepancy in energy and line shape between experiment and the latest optical models, all of which neglect lattice dynamics.