  Molecular dynamics simulations of 3C-SiC have been performed as a function of
pressure and temperature. These simulations treat both electrons and atomic
nuclei by quantum mechanical methods. While the electronic structure of the
solid is described by an efficient tight-binding Hamiltonian, the nuclei
dynamics is treated by the path integral formulation of statistical mechanics.
To assess the relevance of nuclear quantum effects, the results of quantum
simulations are compared to others where either the Si nuclei, the C nuclei or
both atomic nuclei are treated as classical particles. We find that the
experimental thermal expansion of 3C-SiC is realistically reproduced by our
simulations. The calculated bulk modulus of 3C-SiC and its pressure derivative
at room temperature show also good agreement with the available experimental
data. The effect of the electron-phonon interaction on the direct electronic
gap of 3C-SiC has been calculated as a function of temperature and related to
results obtained for bulk diamond and Si. Comparison to available experimental
data shows satisfactory agreement, although we observe that the employed
tight-binding model tends to overestimate the magnitude of the electron-phonon
interaction. The effect of treating the atomic nuclei as classical particles on
the direct gap of 3C-SiC has been assessed. We find that non-linear quantum
effects related to the atomic masses are particularly relevant at temperatures
below 250 K.

Materials Science