Abstract
We have performed a first-principles electronic-structure study of a planar structural form of a hypothetical solid and compared its energy to a fully three-dimensional form. We use a mixed basis of pseudoatomic orbitals and low-kinetic-energy plane waves to determine the single-particle Kohn-Sham wave functions. These results are tested against fully converged plane-wave-basis calculations. We find that the proposed planar form of (p-) is lower in energy than the hexagonal form β-. However, the energy difference between the two phases is small. The hexagonal β- phase is insulating, with an indirect gap, while the planar form p- has a semimetallic electronic structure.
- Received 12 September 1994
DOI:https://doi.org/10.1103/PhysRevB.51.2624
©1995 American Physical Society