Phys. Rev. Lett. 88, 205503 (2002) [4 pages]Low-Energy Linear Structures in Dense Oxygen: Implications for the ε PhaseReceived 25 January 2002; published 3 May 2002 Using density functional theory implemented within the generalized gradient approximation, a new nonmagnetic insulating ground state of solid oxygen is proposed and found to be energetically favored at pressures corresponding to the ε phase. The newly predicted static ground state is composed of linear herringbone-type chains of O2 molecules and has Cmcm symmetry (with an alternative monoclinic cell). Importantly, this phase supports IR-active zone-center phonons, and their computed frequencies are found to be in broad agreement with recent infrared absorption experiments. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.88.205503
DOI:
10.1103/PhysRevLett.88.205503
PACS:
62.50.+p, 61.50.Ah, 78.30.Am
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