Post-Cotunnite phase of TeO2

Details Post-Cotunnite phase of TeO2 Post-Cotunnite phase of TeO2

2009-06-24

arxiv.org/abs/0906.4467v1

Physics

Condensed Matter

Materials Science

6 pages, 6 figures, 1 table

Scientific paper

10.1103/PhysRevB.80.184115

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 P2_1/m space group symmetry and its calculated x-ray diffraction pattern is in good agreement with the available experimental data. We find that the cotunnite phase re-enters at about 260 GPa.

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