ISSN:
1432-2234
Keywords:
SCFLCAO method for solids
;
Polyethylene
;
Graphite
;
Diamond
;
Boron Nitride
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00547993
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