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Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation

Published

Author(s)

L Benedict, Eric L. Shirley, Robert B. Bohn

Abstract

We present a computationally efficient scheme to calculate the optical absorption of insulators from first principles, including the electron-hole interaction. Excited states of the solid are chosen to consist of single electron-hole pairs. The electron-hole interaction is statically screened using a model dielectric function. Only two pieces of input are required: the crystal structure of the material and the macroscopic dielectric constant. We apply this scheme to two wide-gap insulators, LiF, and MgO, and obtain excellent agreement with experimental measurements of their UV reflectance spectra.
Citation
Physical Review Letters
Volume
80
Issue
No. 20

Keywords

exciton, lithium fluoride, magnesium oxide, optical absorption, Tamm-Dancoff approximation, theory

Citation

Benedict, L. , Shirley, E. and Bohn, R. (1998), Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation, Physical Review Letters, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=841268 (Accessed July 23, 2024)

Issues

If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.

Created May 1, 1998, Updated February 17, 2017