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 Fm3m) 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.
作者
Peiju Hu
Junhao Peng
Xing Xie
Minru Wen
Xin Zhang
Fugen Wu
Huafeng Dong
胡佩菊;彭俊豪;谢兴;文敏儒;张欣;吴福根;董华锋(School of Physics and Optoelectronic Engineering,Guangdong University of Technology,Guangzhou 510006,China;School of Materials and Energy,Guangdong University of Technology,Guangzhou 510006,China;Guangdong Provincial Key Laboratory of Information Photonics Technology,Guangdong University of Technology,Guangzhou 510006,China)
基金
Project supported by the Guangdong Natural Science Foundation of China (Grant Nos. 2017B030306003 and 2019B1515120078)
the National Natural Science Foundation of China (Grant No. 11804057)。
