Approaching bulk limit for three-dimensional solids via the cyclic cluster approximation: Semiempirical INDO study
✍ Scribed by Noga, Jozef; Ba?ack�, Pavol; Biskupi?, Stanislav; Bo?a, Roman; Pelik�n, Peter; Svr?ek, Michal; Zajac, Anton
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 214 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
The cyclic cluster method has been examined for a number of solids using a recently developed computer code, SOLID98. Calculations are Ž . Ž based on the quasirelativistic QR INDOr1 intermediate neglect of differential . Ž . overlap method that is simple enough to allow for a saturation of the cyclic Ž . clusters. Convergence toward the bulk limit INDOr1 charge density with respect to the size of the model cyclic cluster is shown for diamond, silicon, germanium, boron nitride, gallium phosphide, gallium arsenide, and gallium antimonide. Results show that, as soon as the initial cluster size reaches 5 to 6 nm, one can safely use the obtained density matrix as a good approximation to the bulk limit.