FIRST-PRINCIPLES CALCULATION OF HYDROGEN VIBRATIONS OF THE H-P COMPLEX IN SILICON

We present a theoretical investigation of the local vibrational modes of hydrogen in the H-P complex in silicon. The energy surface of the h ydrogen is calculated by ab initio methods, fitted to a model potentia l, and the vibrational spectrum is investigated by perturbation theory . A Fermi resonance is found between the second hydrogen-wagging and f undamental stretching modes. The calculated vibrational frequencies co mpare very well to the experimental results, and confirm a recent assi gnment of the hydrogen vibrational bands of donor-hydrogen complexes i n Si. [S0163-1829(98)05108-X].