Persistence and eventual demise of oxygen molecules at terapascal pressures

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DOIResolve DOI: http://doi.org/10.1103/PhysRevLett.108.045503
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TypeArticle
Journal titlePhysical Review Letters
ISSN0031-9007
Volume108
Issue4
Article number45503
SubjectChainlike structure; Complex evolutions; High pressure; Nearest neighbors; Oxygen molecule; Polymeric structures; Solid oxygen; Superconducting properties; Density functional theory; Electronic properties; Molecular oxygen
AbstractComputational searches for structures of solid oxygen under high pressures in the multi-TPa range are carried out using density-functional-theory methods. We find that molecular oxygen persists to about 1.9 TPa at which it transforms into a semiconducting square-spiral-like polymeric structure (I4 1/acd) with a band gap of ∼3.0eV. Solid oxygen forms a metallic zigzag chainlike structure (Cmcm) at about 3.0 TPa, but the chains in each layer gradually merge as the pressure is increased and a structure of Fmmm symmetry forms at about 9.3 TPa in which each atom has four nearest neighbors. The superconducting properties of molecular oxygen do not vary much with compression, although the structure becomes more symmetric. The electronic properties of oxygen have a complex evolution with pressure, swapping between insulating, semiconducting, and metallic. © 2012 American Physical Society.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); NRC Steacie Institute for Molecular Sciences (SIMS-ISSM)
Peer reviewedYes
NPARC number21269395
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Record identifierdd84ca59-a04e-41e5-9b4b-453aea245872
Record created2013-12-12
Record modified2016-05-09
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