Low-temperature anomalous specific heat without tunneling modes: a simulation for a-Si with voids

Abstract

Using empirical potential molecular dynamics we compute dynamical matrix eigenvalues and eigenvectors for a 4096 atom model of amorphous silicon and a set of models with voids of different size based on it. This information is then employed to study the localization properties of the low-energy vibrational states, calculate the specific heat C(T) and examine the low-temperature properties of our models usually attributed to the presence of tunneling states in amorphous silicon. The results of our calculations for C(T) and &#34;excess specific heat bulge&#34; in the C(T)/T^3 vs. T graph for voidless a-Si appear to be in good agreement with experiment; moreover our investigation shows that the presence of localized low-energy excitations in the vibrational spectrum of our models with voids strongly manifests itself as a sharp peak in C(T)/T^3 dependence at T < 3K. To our knowledge this is the first numerical simulation that provides adequate agreement with experiment for the very low-temperature properties of specific heat in disordered systems within the limits of harmonic approximation.