Investigation of hardness in tetrahedrally bonded nonmolecular CO2 solids by density-functional theory

J. Dong, J. K. Tomfohr, O. F. Sankey, K. Leinenweber, M. Somayazulu, P. F. McMillan

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69 Scopus citations


Stability and compressibility of several nonmolecular (polymeric) CO2 solids in structures analogous to those of SiO2 have been investigated with ab initio density-functional theory. Contrary to the recent experimental reports of a "superhard" high-pressure tridymite form of CO2, we find that metastable tetrahedrally bonded CO2 polymorphs, such as tridymite, cristobalite, and quartz, are relatively compressible, with bulk moduli K of only 1/2 to 1/3 of the reported experimental value. In addition, theory finds that the experimentally reported lattice parameters are not stable for CO2 P212121 tridymite. Finally, none of the calculated x-ray spectra of the fully relaxed structures of CO2 polymorphs obtained from theory agrees with the experiments. The significant discrepancy between experiments and density-functional theory suggests that further studies on nonmolecular CO2 solids are necessary, and that the assumptions that density-functional theory can describe these materials correctly, or that the framework of the new nonmolecular CO2 solids contains only CO4 tetrahedra, must be re-examined.

Original languageEnglish (US)
Pages (from-to)14685-14689
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number22
StatePublished - Dec 1 2000
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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