Vibrational properties of amorphous silicon from tight-binding O(N) calculation

Abstract

We present an O(N) algorithm to study the vibrational properties of amorphous silicon within the framework of tight-binding approach. The dynamical matrix elements have been evaluated numerically in the harmonic approximation exploiting the short-range nature of the density matrix to calculate the vibrational density of states which is then compared with the same obtained from a standard O($N^4$) algorithm. For the purpose of illustration, an 1000-atom model is studied to calculate the localization properties of the vibrational eigenstates using the participation numbers calculation.

5 pages including 5 ps figures; added a figure and a few references; accepted in Phys. Rev. B

References in corpus (1)

• Efficient tight-binding Monte Carlo structural sampling of complex materials

Cited by in corpus (4)

• Sample dependence of the structural, vibrational, and electronic properties of a-Si:H: A density-functional-based tight-binding study
• Enlightening the atomistic mechanisms driving self-diffusion of amorphous Si during annealing
• Tight-binding study of structure and vibrations of amorphous silicon
• Extended-range order in tetrahedral amorphous semiconductors: The case of amorphous silicon