Post-Cotunnite phase of TeO2

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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