Nonorthogonal tight-binding molecular-dynamics scheme for silicon with improved transferability

Publisher Website
Google Scholar
Abstract
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.