Generating Transferable Tight-Binding Parameters: Application to Silicon
L. GoodwinDepartment of Mathematics, Imperial College - Queen's Gate, London SW7 2BZA SkinnerDepartment of Mathematics, Imperial College - Queen's Gate, London SW7 2BZD. G. PettiforDepartment of Mathematics, Imperial College - Queen's Gate, London SW7 2BZ
1989en
ABI
Abstract
We present a novel method of obtaining transferable tight-binding parameters. The method is applied to Si and new parameters extracted by rescaling the energy functional in a physically transparent manner. Self-consistency is approximated within the tight-binding model by enforcing atomic charge neutrality using a simple algorithm. Results for bulk Si and Si clusters are presented and are seen to agree well with results from accurate ab initio calculations.
Identifiers
Citations and references
Cited by 40 references