Abstract
We have investigated the structural properties of five different crystalline forms of using a first-principles approach. An ultrasoft Vanderbilt pseudopotential is generated for oxygen which enables us to use a small plane-wave cutoff of 25 Ry. The relative stability, the equation of state, and pressure-dependent structural parameters of all five polymorphs have been calculated and found to be in very good agreement with available experimental results.
- Received 8 December 1993
DOI:https://doi.org/10.1103/PhysRevB.49.12528
©1994 American Physical Society