Cp. Herrero et R. Ramirez, BOND-CENTERED HYDROGEN AND MUONIUM IN SILICON - A FEYNMAN PATH-INTEGRAL SIMULATION, Journal of physics. Condensed matter, 8(43), 1996, pp. 8309-8320
Isolated hydrogen and muonium in crystalline silicon have been studied
by the path-integral Monte Carlo method, using a parametrized Si-H in
teraction derived from earlier ab initio calculations. Hydrogen and de
uterium are found to be stable at the bond-centre (BC) site, but this
position is metastable for muonium. Average values of the kinetic and
potential energy of the defects are compared with those expected for t
he hydrogen-like impurities within a harmonic approximation. The backw
ards relaxation of the Si-atom nearest neighbours of the impurity is f
ound to be dependent on the impurity mass (higher host-atom relaxation
for higher impurity mass).