  Isolated hydrogen, deuterium, and muonium in diamond have been studied by
path-integral molecular dynamics simulations in the canonical ensemble.
Finite-temperature properties of these point defects were analyzed in the range
from 100 to 800 K. Interatomic interactions were modeled by a tight-binding
potential fitted to density-functional calculations. The most stable position
for these hydrogenic impurities is found at the C-C bond center. Vibrational
frequencies have been obtained from a linear-response approach, based on
correlations of atom displacements at finite temperatures. The results show a
large anharmonic effect in impurity vibrations at the bond center site, which
hardens the vibrational modes with respect to a harmonic approximation.
Zero-point motion causes an appreciable shift of the defect level in the
electronic gap, as a consequence of electron-phonon interaction. This defect
level goes down by 70 meV when replacing hydrogen by muonium.

Materials Science