Phys. Rev. B 77, 125218 (2008) [5 pages]Temperature dependence of the optical response: Application to bulk GaAs using first-principles molecular dynamics simulationsReceived 30 November 2007; revised 28 January 2008; published 28 March 2008 We present an 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 of 0–700 K with our and other highly accurate ellipsometry measurements. The results of our approach resolve the serious discrepancy in energy and line shape between the latest optical models, all of which neglect lattice dynamics, and experiment. © 2008 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.77.125218
DOI:
10.1103/PhysRevB.77.125218
PACS:
78.20.Bh, 78.66.Fd
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