| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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Boron at tera-Pascal pressures |
| Peiju Hu(胡佩菊)1,†, Junhao Peng(彭俊豪)1,†, Xing Xie(谢兴)1, Minru Wen(文敏儒)1, Xin Zhang(张欣)1, Fugen Wu(吴福根)2, and Huafeng Dong(董华锋)1,3,‡ |
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 |
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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.
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Received: 27 May 2021
Revised: 28 June 2021
Accepted manuscript online: 07 July 2021
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PACS:
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63.20.dk
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(First-principles theory)
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62.50.-p
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(High-pressure effects in solids and liquids)
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64.70.-p
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(Specific phase transitions)
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| Fund: Project supported by the Guangdong Natural Science Foundation of China (Grant Nos. 2017B030306003 and 2019B1515120078) and the National Natural Science Foundation of China (Grant No. 11804057). |
Corresponding Authors:
Huafeng Dong
E-mail: hfdong@gdut.edu.cn
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Cite this article:
Peiju Hu(胡佩菊), Junhao Peng(彭俊豪), Xing Xie(谢兴), Minru Wen(文敏儒),Xin Zhang(张欣), Fugen Wu(吴福根), and Huafeng Dong(董华锋) Boron at tera-Pascal pressures 2022 Chin. Phys. B 31 036301
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