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SUMMARY:Post-Cotunnite phase of TeO2 - Gareth Griffiths (TCM)
DTSTART:20091202T114000Z
DTEND:20091202T120000Z
UID:TALK15875@talks.cam.ac.uk
CONTACT:Neil Drummond
DESCRIPTION:We have used first-principles density-functional-theory method
 s with a random-structure-searching technique to determine the structure o
 f the previously unidentified post-cotunnite phase of TeO2. Our calculatio
 ns indicate a transition from the cotunnite to post-cotunnite phase at 130
  GPa. The predicted post-cotunnite structure has P2_1/m space group symmet
 ry and its calculated x-ray diffraction pattern is in reasonable agreement
  with the available experimental data. We find that the cotunnite phase re
 -enters at about 260 GPa.\n\n"Download slides":http://www.tcm.phy.cam.ac.u
 k/~ndd21/ESDG_slides/griffiths021209.pdf (PDF)
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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