NONORTHOGONAL TIGHT-BINDING MOLECULAR-DYNAMICS SCHEME FOR SILICON WITH IMPROVED TRANSFERABILITY

摘要

A previously proposed [Phys. Rev. B 50, 11 577 (1994)] generalized tight-binding theory for silicon incorporating explicit use of nonorthogonality of the basis is modified to improve transferability. Better agreement is obtained over the original scheme for bond lengths, high-pressure bulk phases, and vibrational frequencies. [References: 24]