Boron at tera-Pascal pressures |
| |
Institution: | 1.School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006, China;2.School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, China;3.Guangdong Provincial Key Laboratory of Information Photonics Technology, Guangdong University of Technology, Guangzhou 510006, China |
| |
Abstract: | The study of boron structure is fascinating because boron has various allotropes containing boron icosahedrons under pressure. Here, we propose a new boron structure (space group $Fm\overline{3}m$) that is dynamically stable at 1.4 tera-Pascal (TPa) using density functional theory and an evolutionary algorithm. The unit cell of this structure can be viewed as a structure with a boron atom embedded in the icosahedron. This structure behaves as a metal, and cannot be stable under ambient pressure. Furthermore, we found electrons gather in lattice interstices, which is similar to that of the semiconductor Na or Ca$_{2}$N-II under high pressure. The discovery of this new structure expands our comprehension of high-pressure condensed matter and contributes to the further development of high-pressure science. |
| |
Keywords: | boron high-pressure prediction first principles USPEX |
|
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
| 点击此处可从《中国物理 B》下载免费的PDF全文 |
|