Post-cotunnite phase of TeO2 obtained from first-principles density-functional theory methods with random-structure searching
Year: 2009
Type: article
Abstract: 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 ${\text{TeO}}_{2}$. Our calculations indicate a transition from the cotunnite to post-cotunnite phase at 130 GPa. The predicted post-cotunnite structure has $P{2}_{1}/m$ 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.
Source: Physical Review B
Institutions: University of Cambridge, University College London
Language: Latvian
Subfield: Geophysics
Field: Earth and Planetary Sciences
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1543010221