LUC-LCAO-CNDO calculations on covalent semiconductors
- 1 February 1985
- journal article
- research article
- Published by Taylor & Francis in Philosophical Magazine Part B
- Vol. 51 (2) , 193-198
- https://doi.org/10.1080/13642818508240563
Abstract
The complete neglect of differential overlap (CNDO) approach is described within the large unit cell (LUC) formalism and compared with other tight-binding/linear combination of atomic orbitals (LCAO) approaches. The reason for the divergence of some previous calculations of the bulk properties of diamond and silicon is explained, and the application of a modified formalism to calculations on diamond and silicon both in the perfect crystal and in systems of lower symmetry is discussed.Keywords
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