Relative stability, structure, and elastic properties of several phases of pure zirconia

The structure of ambient- and high-pressure (OrthoI and OrthoII) phases of (Formula presented) have been studied using ab initiolocal-density-functional theory. Energetics, the equation of state, and bulk modulii of these phases were determined. Such calculations have been able to clarify the various high-pressure forms of the material. Several other potential forms of the material are also investigated and their properties compared with the identified phases. © 1998 The American Physical Society.