Phys. Rev. B 80, 184115 (2009) [5 pages]Post-cotunnite phase of TeO2 obtained from first-principles density-functional theory methods with random-structure searchingReceived 24 June 2009; revised 27 October 2009; published 30 November 2009 We have used first-principles density-functional theory methods with a random-structure-searching technique to determine the structure of the previously unidentified post-cotunnite phase of TeO2. Our calculations indicate a transition from the cotunnite to post-cotunnite phase at 130 GPa. The predicted post-cotunnite structure has P21/m space group symmetry and its calculated x-ray diffraction pattern is in reasonable agreement with the available experimental data. We find that the cotunnite phase reenters at about 260 GPa. © 2009 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.80.184115
DOI:
10.1103/PhysRevB.80.184115
PACS:
62.50.−p, 71.15.Nc, 61.50.−f, 91.60.Hg
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