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An improved LCAO SCF method for three-dimensional solids and its application to polyethylene, graphite, diamond, and boron nitride (1980)

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

Springer

Theoretical chemistry accounts 57 (1980), S. 1-23

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Details

ISSN: 1432-2234

Schlagwort(e): SCFLCAO method for solids ; Polyethylene ; Graphite ; Diamond ; Boron Nitride

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00547993

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