Variational cellular model of the energy bands of silicon

Variational cellular model of the energy bands of silicon

The recently proposed variational cellular method is formulated for application to three‐dimensional periodic structures with an arbitrary number of atoms per unit cell. The method is used here to determine the electronic structure of silicon. The energy band calculations were carried out with the u...

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Veröffentlicht in:International journal of quantum chemistry 1983-03, Vol.24 (S17), p.483-490
Hauptverfasser: Ferraz, Armando C., Leite, José R.
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container_title International journal of quantum chemistry
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creator Ferraz, Armando C.
Leite, José R.
description The recently proposed variational cellular method is formulated for application to three‐dimensional periodic structures with an arbitrary number of atoms per unit cell. The method is used here to determine the electronic structure of silicon. The energy band calculations were carried out with the unit cell partitioned into four space‐filling polyhedra. Interstitial cells were included in order to improve on the spherical cellular potentials. The calculations reported show that the method requires a small computational effort to obtain accurate and well‐converged results.
doi_str_mv 10.1002/qua.560240853
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title Variational cellular model of the energy bands of silicon
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