High-pressure molecular phases of solid carbon dioxide.


We present a theoretical study of solid CO2 up to 50 GPa and 1500 K using first-principles calculations. In this pressure-temperature range, interpretations of recent experiments have suggested the existence of CO2 phases which are intermediate between molecular and covalent-bonded solids. We reexamine the concept of intermediate phases in the CO2 phase diagram and propose instead molecular structures, which provide an excellent agreement with measurements.

Cite this paper

@article{Bonev2003HighpressureMP, title={High-pressure molecular phases of solid carbon dioxide.}, author={S A Bonev and F Gygi and T Ogitsu and G Galli}, journal={Physical review letters}, year={2003}, volume={91 6}, pages={065501} }