Phys. Rev. Lett. 91, 065501 (2003) [4 pages]High-Pressure Molecular Phases of Solid Carbon DioxideReceived 21 December 2002; published 7 August 2003 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. © 2003 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.91.065501
DOI:
10.1103/PhysRevLett.91.065501
PACS:
62.50.+p, 61.50.Ah, 64.70.Kb, 78.30.–j
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