title: Theoretical investigation of high pressure phases of carbon dioxide
abstract: The recent discovery of a new solid phase of carbon dioxide ( CO2-V) has made it apparent that the properties of this vital chemical species are drastically altered under high pressure conditions. The reported transition at around 40 GPa from the Cmca phase ( CO2-III), which is a molecular solid, into the novel phase, which was observed to be quartzlike, clearly suggests a dramatic change of the chemical, electronic, and structural properties. We here present a theoretical analysis of the implications of this metamorphosis. At even higher pressures, we predict the existence of a very hard phase of the stishovite type.
authors.affiliation: Condensed Matter Theory Group, Department of Physics, Uppsala University, Box 530, S-751 21 Uppsala, Sweden.
authors.initials: B
authors.lastname: Holm
authors.initials: R
authors.lastname: Ahuja
authors.initials: A
authors.lastname: Belonoshko
authors.initials: B
authors.lastname: Johansson