Abstract
We report on a full potential linear muffin-tin orbital (FPLMTO) as well as pseudopotential calculation of the electronic structure of CO2 at ambient conditions as well as under high pressure. The calculations support the experimentally observed pressure induced phase transition. We have also calculated the bulk modulus of different high pressure phases. At even higher pressures, we predict the transition to a very hard phase of the Stishovite type.
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Ahuja, R., Holm, B., Belonoshko, A.B., Johansson, B. (2001). Quartz Like Phases in CO2 at Very High Pressure from ab initio Simulations. In: Hochheimer, H.D., Kuchta, B., Dorhout, P.K., Yarger, J.L. (eds) Frontiers of High Pressure Research II: Application of High Pressure to Low-Dimensional Novel Electronic Materials. NATO Science Series, vol 48. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-0520-3_15
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DOI: https://doi.org/10.1007/978-94-010-0520-3_15
Publisher Name: Springer, Dordrecht
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