Boron at tera-Pascal pressures

doi:10.1088/1674-1056/ac11e6

中国物理B ›› 2022, Vol. 31 ›› Issue (3): 36301-036301.doi: 10.1088/1674-1056/ac11e6

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

收稿日期:2021-05-27 修回日期:2021-06-28 接受日期:2021-07-07 出版日期:2022-02-22 发布日期:2022-02-24
通讯作者: Huafeng Dong E-mail:hfdong@gdut.edu.cn
基金资助:
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).

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

Received:2021-05-27 Revised:2021-06-28 Accepted:2021-07-07 Online:2022-02-22 Published:2022-02-24
Contact: Huafeng Dong E-mail:hfdong@gdut.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: boron, high-pressure prediction, first principles, USPEX

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.

Key words: boron, high-pressure prediction, first principles, USPEX

中图分类号: (First-principles theory)

63.20.dk

62.50.-p (High-pressure effects in solids and liquids) 64.70.-p (Specific phase transitions)

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[J]. 中国物理B, 2022, 31(3): 36301-036301.

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[J]. Chin. Phys. B, 2022, 31(3): 36301-036301.

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Boron at tera-Pascal pressures

Boron at tera-Pascal pressures

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