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 ) 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 CaN-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.
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).
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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