Abstract
We report on ab initio calculations of the first-order corrections in the screened interaction to the random-phase approximation polarizability and to the self-energy, using a noninteracting Green’s function, for silicon and diamond. It is found that the first-order vertex and self-consistency corrections to the polarizability largely compensate each other. This does not hold, however, for the first-order corrections to the gap. For silicon the compensation between the first-order vertex and self-consistency correction contributions to the gap is only about 35%, while for diamond it is even absent. The resulting gap values are significantly and systematically too large, the direct gaps for silicon and diamond being 0.4 eV and 0.7 eV larger than their values, respectively. The success of in predicting electronic properties of, e.g., silicon and diamond can therefore apparently not be understood in terms of “small” corrections to to first order in using a noninteracting Green’s function.
- Received 21 November 1997
DOI:https://doi.org/10.1103/PhysRevB.57.11962
©1998 American Physical Society