Bulk electronic structure of SiO2

R. B. Laughlin, J. D. Joannopoulos, and D. J. Chadi
Phys. Rev. B 20, 5228 – Published 15 December 1979
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Abstract

The electronic structures of crystalline and amorphous SiO2 are examined via the tight-binding method. A new tight-binding Hamiltonian, fit to experiment and to the pseudopotential band structure of α quartz, is used to calculate densities of states for both α quartz and an SiO2 Bethe lattice. These are shown to compare favorably with x-ray photoemission spectra of α quartz and amorphous SiO2. The computational results are analyzed qualitatively using the bond-orbital approach. For both crystalline and amorphous SiO2 it is suggested that oxygen 2s character in the lower conduction bands may be necessary to account for the large gap. Local symmetries of the lone-pair-like bands of possible relevance to the optical properties are discussed.

  • Received 29 May 1979

DOI:https://doi.org/10.1103/PhysRevB.20.5228

©1979 American Physical Society

Authors & Affiliations

R. B. Laughlin* and J. D. Joannopoulos

  • Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

D. J. Chadi

  • Xerox Palo Alto Research Center, Palo Alto, California 94304

  • *Current address: Bell Telephone Laboratories, Murray Hill, N.J. 07974.

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Issue

Vol. 20, Iss. 12 — 15 December 1979

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