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

Lorin X. Benedict, Eric L. Shirley, and Robert B. Bohn
Phys. Rev. Lett. 80, 4514 – Published 18 May 1998
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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.

  • Received 23 December 1997

DOI:https://doi.org/10.1103/PhysRevLett.80.4514

©1998 American Physical Society

Authors & Affiliations

Lorin X. Benedict and Eric L. Shirley

  • Optical Technology Division, Physics Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899

Robert B. Bohn

  • High Performance Systems and Services Division, Information Technology Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899

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Vol. 80, Iss. 20 — 18 May 1998

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