Structure of the metallic ζ -phase of oxygen and isosymmetric nature of the ε-ζ Phase transition: Ab initio simulations

Yanming Ma, Artem R. Oganov, Colin W. Glass

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109 Citations (Scopus)

Abstract

Using ab initio evolutionary methodology for crystal structure prediction, we explore metallic structures of oxygen at pressures in the range of 100-250 GPa. Two energetically competitive monoclinic structures of C2/c (4 mol/cell) and C2/m (8 mol/cell) were found as candidates for ζ- O2. The C2/m structure is our preferred solution, providing slightly lower enthalpy and better agreement with experimental x-ray diffraction (XRD) pattern and Raman frequencies. Our theoretical prediction supports the isosymmetric nature of the ε-ζ transition, in accordance with the suggestion based on the powder XRD measurements. Moreover, we find that at least up to 250 GPa, oxygen remains a molecular solid and there is no post- ζ -phase in this pressure range.

Original languageEnglish
Article number064101
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume76
Issue number6
DOIs
Publication statusPublished - 1 Aug 2007
Externally publishedYes

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