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Theoretical Determination of Electronic Charge Densities in Covalently Bonded Semiconductors

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Electron Distributions and the Chemical Bond

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Abstract

In this paper we present theoretical results of electronic charge densities and x-ray structure factors of diamond structure Si and Ge, and zinc-blende structure GaP, GaAs, ZnS and ZnSe. The calculated charge densities result from self-consistent energy band calculations for these crystals using the method of linear combination of Gaussian orbitals (LCGO), with a local density form of exchange-correlation potential. The calculations are fully ab initio with the only input being assumed crystal structures and lattice constants. Further details regarding the method may be found in the next section; and the interested reader can find a full discussion and results for the energy bands, densities of states, effective masses and optical properties in Refs. 1 and 2.

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Author information

Authors and Affiliations

  1. University of Maryland, College Park, MD, 20742, USA

    C. S. Wang

  2. Naval Research Laboratory, Washington, D.C., 20375, USA

    C. S. Wang & B. M. Klein

Authors
  1. C. S. Wang
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  2. B. M. Klein
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Editor information

Editors and Affiliations

  1. State University of New York, Buffalo, New York, USA

    Philip Coppens

  2. Texas A & M University, College Station, Texas, USA

    Michael B. Hall

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© 1982 Plenum Press, New York

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Wang, C.S., Klein, B.M. (1982). Theoretical Determination of Electronic Charge Densities in Covalently Bonded Semiconductors. In: Coppens, P., Hall, M.B. (eds) Electron Distributions and the Chemical Bond. Springer, Boston, MA. https://doi.org/10.1007/978-1-4613-3467-5_6

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  • DOI: https://doi.org/10.1007/978-1-4613-3467-5_6

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4613-3469-9

  • Online ISBN: 978-1-4613-3467-5

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