title: High-pressure molecular phases of solid carbon dioxide.
abstract: 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.
authors.affiliation: Lawrence Livermore National Laboratory, University of California, Livermore, California 94550, USA.
authors.forename: S A
authors.initials: SA
authors.lastname: Bonev
authors.forename: F
authors.initials: F
authors.lastname: Gygi
authors.forename: T
authors.initials: T
authors.lastname: Ogitsu
authors.forename: G
authors.initials: G
authors.lastname: Galli