An environment-dependent tight-binding potential for Si
C Z Wang; B C Pan; K M Ho; C Z Wang; Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA; B C Pan; Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA; K M Ho; Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA
Журнал:
Journal of Physics: Condensed Matter
Дата:
1999-03-01
Аннотация:
We present a new generation of tight-binding model for silicon which goes beyond the traditional two-centre approximation and allows the tight-binding parameters to scale according to the bonding environment. We show that the new model improves remarkably the accuracy and transferability of the potential for describing the structures and energies of silicon surfaces, in addition to the properties of silicon in the bulk diamond structure.
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