The electronic structure of deep SP-bonded acceptor impurities in semiconductors

This paper reports self-consistent calculations of the electronic structure of a series of deep impurities in Si. For the first time, these calculations provide a detailed description of gap states as well as the resonances and antiresonances within the band continua with the same accuracy as that of bulk-crystal calculations. The analysis of charge densities and wavefunctions in terms of simple models provides an understanding of the chemical bonding, the degree of localization, and the relevance of ideas based on effective-mass theory. © 1981.