The Urbach tail in silica glass from first principles

Details The Urbach tail in silica glass from first principles The Urbach tail in silica glass from first principles

2010-09-01

arxiv.org/abs/1009.0291v1

Physical Review Letters 106, 027401 (2011)

Physics

Condensed Matter

Materials Science

5 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.106.027401

We present density-functional theory calculations of the optical absorption spectra of silica glass for temperatures up to 2400 K. The calculated spectra exhibit exponential tails near the fundamental absorption edge that follow the Urbach rule, in good agreement with experiments. We also discuss the accuracy of our results by comparing to hybrid exchange correlation functionals. By deriving a simple relationship between the exponential tails of the absorption coefficient and the electronic density-of-states, we establish a direct link between the photoemission and the absorption spectra near the absorption edge. This relationship is subsequently employed to determine the lower bound to the Urbach frequency regime. Most interestingly, in this frequency interval, the optical absorption is Poisson distributed with very large statistical fluctuations. Finally, We determine the upper bound to the Urbach frequency regime by identifying the frequency at which transition to Poisson distribution takes place.

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