Abstract
A tight-binding potential model which goes beyond the Slater-Koster two-center approximation and includes explicit three-center and crystal field expressions is presented. Using carbon and silicon as examples, we show that various bulk structures, surface reconstructions, and the structures of clusters and liquids of C and Si can be well described by the present three-center tight-binding model. These results demonstrate that three-center interaction and crystal field effect are very important for improving the transferability of tight-binding models in describing the structures and properties of materials over a broad range of bonding configurations.
1 More- Received 4 February 2015
- Revised 22 June 2015
DOI:https://doi.org/10.1103/PhysRevB.92.035206
©2015 American Physical Society