eprintid: 1331717 rev_number: 53 eprint_status: archive userid: 608 dir: disk0/01/33/17/17 datestamp: 2011-11-23 12:08:45 lastmod: 2021-09-20 00:13:38 status_changed: 2013-08-19 15:52:44 type: article metadata_visibility: show item_issues_count: 0 creators_name: Sun, J creators_name: Martinez-Canales, M creators_name: Klug, DD creators_name: Pickard, CJ creators_name: Needs, RJ title: Persistence and Eventual Demise of Oxygen Molecules at Terapascal Pressures ispublished: pub divisions: UCL divisions: B04 divisions: C06 note: © 2012 American Physical Society abstract: Computational 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 (I41/acd) with a band gap of ∼3.0 eV. 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. date: 2012-01-27 official_url: http://dx.doi.org/10.1103/PhysRevLett.108.045503 vfaculties: VMPS oa_status: green language: eng primo: open primo_central: open_green article_type_text: Article verified: verified_manual elements_source: WoS-Lite elements_id: 352698 doi: 10.1103/PhysRevLett.108.045503 lyricists_name: Martinez Canales, Miguel lyricists_name: Pickard, Christopher lyricists_id: MMART32 lyricists_id: CJPIC35 full_text_status: public publication: Physical Review Letters volume: 108 number: 4 article_number: 045503 issn: 0031-9007 citation: Sun, J; Martinez-Canales, M; Klug, DD; Pickard, CJ; Needs, RJ; (2012) Persistence and Eventual Demise of Oxygen Molecules at Terapascal Pressures. Physical Review Letters , 108 (4) , Article 045503. 10.1103/PhysRevLett.108.045503 <https://doi.org/10.1103/PhysRevLett.108.045503>. Green open access document_url: https://discovery.ucl.ac.uk/id/eprint/1331717/1/1331717.pdf