Theoretical and Experimental Evidence for a New Post-Cotunnite Phase of Titanium Dioxide with Significant Optical Absorption

被引：72

作者：

Dekura, Haruhiko ^{[1
]}

Tsuchiya, Taku ^{[2
]}

Kuwayama, Yasuhiro ^{[2
]}

Tsuchiya, Jun ^{[1
]}

机构：

[1] Ehime Univ, Senior Res Fellow Ctr, Matsuyama, Ehime 7908577, Japan

[2] Ehime Univ, Geodynam Res Ctr, Matsuyama, Ehime 7908577, Japan

来源：

PHYSICAL REVIEW LETTERS | 2011年 / 107卷 / 04期

关键词：

MGSIO3; TIO2; ANATASE; WATER;

D O I：

10.1103/PhysRevLett.107.045701

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页数：4

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