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