Microscopic structure of the hydrogen-phosphorus complex in crystalline silicon

The existing discrepancy between theoretical models and experimental results for hydrogen-donor complexes in crystalline silicon is resolved using first-principles pseudopotential-density-functional calculations for the hydrogen-phosphorus pair. In the configuration which is the global energy minimum, H is located on the extension of a P-Si bond on the Si side, with the Si-H pair relaxing away from P by 0.6 A, leaving the P atom threefold coordinated. The calculated stretching and wagging vibrational frequencies associated with this configuration are in accord with experiment. © 1990 The American Physical Society.