Abstract
We report the discovery of a post-cotunnite phase of by both density-functional ab initio calculations and high-pressure experiments. A pressure-induced phase transition to a hexagonal -type structure (space group ) was predicted to occur at 161 GPa and 0 K and successfully observed by in situ synchrotron x-ray diffraction measurements at 210 GPa and 4000 K with a significant increase in opacity. This change in opacity is attributed to a reduction of band gap from 3.0 to 1.9 eV across the phase change. The -type structure is proved to be the densest phase in major metal dioxides.
- Received 25 January 2011
DOI:https://doi.org/10.1103/PhysRevLett.107.045701
© 2011 American Physical Society