期刊
PHYSICAL REVIEW LETTERS
卷 107, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.107.045701
关键词
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资金
- Supporting Young Researchers with Fixed-term Appointments program
- KAKENHI [20001005, 21740379]
- Grants-in-Aid for Scientific Research [21740379, 20103005, 20001005, 23540560] Funding Source: KAKEN
We report the discovery of a post-cotunnite phase of TiO2 by both density-functional ab initio calculations and high-pressure experiments. A pressure-induced phase transition to a hexagonal Fe2P-type structure (space group P (6) over bar 2m) was predicted to occur at 161 GPa and 0 K and successfully observed by in situ synchrotron x-ray diffraction measurements at 210 GPa and 4000 K with a significant increase in opacity. This change in opacity is attributed to a reduction of band gap from 3.0 to 1.9 eV across the phase change. The Fe2P-type structure is proved to be the densest phase in major metal dioxides.
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