NIST logo

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

NIST Authors in Bold

Author(s): L Benedict; Eric L. Shirley; Robert B. Bohn;
Title: Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation
Published: May 01, 1998
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
Research Areas:
PDF version: PDF Document Click here to retrieve PDF version of paper (167KB)