Abstract
The recently found high-pressure phase of GaN is studied theoretically, using the density-functional theory. The E(V) phase diagram set up from the calculated total energies shows that the crystal structure of this phase is rocksalt or NiAs, and the calculated energy bands indicate that both modifications are semiconducting.
- Received 22 July 1991
DOI:https://doi.org/10.1103/PhysRevB.44.10372
©1991 American Physical Society
