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Three-center tight-binding potential model for C and Si

TitleThree-center tight-binding potential model for C and Si
Publication TypeJournal Article
Year of Publication2015
AuthorsLu, WC, Wang, CZ, Zhao, LZ, Qin, W, Ho, KM
JournalPhysical Review B
Date Published07
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberWOS:000358843700003
Keywordsc-6, calculations, Carbon, density-functional theory, electron-spin-resonance, germanium, initio molecular-dynamics, silicon, simulations, total-energy, wave basis-set

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.

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