High-pressure molecular phases of solid carbon dioxide

Details High-pressure molecular phases of solid carbon dioxide High-pressure molecular phases of solid carbon dioxide

2003-05-16

arxiv.org/abs/cond-mat/0305370v1

Physics

Condensed Matter

Materials Science

4 pages, 4 figures, revtex4, submitted to Phys. Rev. Lett

Scientific paper

10.1103/PhysRevLett.91.065501

We present a theoretical study of solid carbon dioxide up to 50GPa and 1500K 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.

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