Abstract
We report calculations of the electronic structure of using the weighted density approximation (WDA) to density-functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local-density approximation (LDA) results, but in accord with recent experimental data. In particular, we find an X-point band gap of 0.8 eV. The WDA correction of the LDA error in describing the electronic structure of is discussed in terms of the orbital character of the bands and the better cancellation of self-interactions within the WDA.
- Received 13 January 2004
DOI:https://doi.org/10.1103/PhysRevB.69.193105
©2004 American Physical Society