First-principles prediction of two-dimensional copper borides
| Autor: | Xiang-Feng Zhou, Chun-Mei Hao, Bo Xu, Xiao-Ji Weng, Xin-Ling He, Yongjun Tian, Xiao Dong, Guoying Gao, Jingyu Hou |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Physics and Astronomy (miscellaneous) Ab initio chemistry.chemical_element 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Copper Semimetal Metal Electronegativity chemistry Chemical physics Group (periodic table) visual_art 0103 physical sciences visual_art.visual_art_medium General Materials Science 010306 general physics 0210 nano-technology Curse of dimensionality Line (formation) |
| Zdroj: | Physical Review Materials. 4 |
| ISSN: | 2475-9953 |
| Popis: | Ordered borides of group IB and IIB metals (Cu, Ag, Au, Zn, Cd, Hg), as the well-known immiscible materials, are practically unknown due to the small electronegativity difference and large mismatch in their atomic sizes. Nevertheless, such rule may be broken under extreme conditions, i.e., high pressure or low dimensionality. Here two-dimensional (2D) copper borides were predicted from ab initio evolutionary searches, identifying that two structures are metallic whereas another one is strikingly a nodal line semimetal. These results challenge the long lasting puzzle in the immiscible systems and add new members to the 2D materials. |
| Databáze: | OpenAIRE |
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