Ab initio calculation of ε2(ω) including the electron-hole interaction: Application to GaN and CaF2

Lorin X. Benedict and Eric L. Shirley
Phys. Rev. B 59, 5441 – Published 15 February 1999
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Abstract

We present a computationally efficient first-principles scheme to calculate ε2(ω) for crystalline insulators, including the electron-hole interaction. The effective Hamiltonian for electron-hole pairs contains both the exchange and direct parts of this interaction. An iterative scheme is used in which the ω moments of ε2(ω) are computed by repeated action of the Hamiltonian on electron-hole pair states. The scheme is applied to two insulators where there are significant experimental uncertainties in their ultraviolet optical properties: GaN and CaF2.

  • Received 3 September 1998

DOI:https://doi.org/10.1103/PhysRevB.59.5441

©1999 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

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Issue

Vol. 59, Iss. 8 — 15 February 1999

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