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An improved LCAO SCF method for three-dimensional solids and its application to polyethylene, graphite, diamond, and boron nitride

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Abstract

An improved semi-empirical self-consistent scheme is described for calculating the band structures of three-dimensional solids. The basic level is that of CNDO theory. The non-orthogonality of the Bloch functions is recognised and allowance is made for all degrees of involvement of the overlap matrix. The calculation of the electron-repulsion integrals is formulated in a way suitable for solid-state problems. The method is tested on the standard systems; polyethylene, graphite, diamond, and hexagonal and cubic boron nitride. It is found that the valence band properties are satisfactorily reproduced. For optical spectra a configurational interaction scheme is required.

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Authors and Affiliations

  1. Department of Pure and Applied Chemistry, University of Strathclyde, G1 1XL, Glasgow, Scotland

    Peter G. Perkins, Ashok K. Marwaha & James J. P. Stewart

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  1. Peter G. Perkins
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  2. Ashok K. Marwaha
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  3. James J. P. Stewart
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Perkins, P.G., Marwaha, A.K. & Stewart, J.J.P. An improved LCAO SCF method for three-dimensional solids and its application to polyethylene, graphite, diamond, and boron nitride. Theoret. Chim. Acta 57, 1–23 (1980). https://doi.org/10.1007/BF00547993

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  • DOI: https://doi.org/10.1007/BF00547993

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