作者：Wen-Cai Lu, C. Z. Wang, Li-Zhen Zhao, Wei Qin, K. M. Ho
關(guān)鍵字：Tight-Binding Potential,Three-Center
論文來源：期刊
具體來源：Phys. Rev. B
發(fā)表時間：2015年
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 wide range of bonding configurations.