Theoretical design of all-carbon networks with intrinsic magnetism
| Autor: | Yan Gao, Zhong-Yi Lu, Chengyong Zhong, Ben-Chao Gong, Shengyuan A. Yang, Kai Liu, Xiaolong Feng |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Work (thermodynamics)
Magnetism FOS: Physical sciences chemistry.chemical_element 02 engineering and technology Electronic structure Electron 010402 general chemistry 01 natural sciences law.invention law Antiferromagnetism General Materials Science Physics Condensed Matter - Materials Science Condensed matter physics business.industry Graphene Materials Science (cond-mat.mtrl-sci) General Chemistry 021001 nanoscience & nanotechnology 0104 chemical sciences Semiconductor chemistry 0210 nano-technology business Carbon |
| Popis: | To induce intrinsic magnetism in the nominally nonmagnetic carbon materials containing only $s$ and $p$ electrons is an intriguing yet challenging task. Here, based on first-principles electronic structure calculations, we propose a universal approach inspired by Ovchinnikov's rule to guide us the design of a series of imaginative magnetic all-carbon structures. The idea is to combine the differently stacked graphene layers via the acetylenic linkages (-C$\equiv$C-) to obtain a class of two-dimensional (2D) and three-dimensional (3D) carbon networks. With first-principles electronic structure calculations, we confirm the effectiveness of this approach via concrete examples of double-layer ALBG-C14, triple-layer ALTG-C22, and bulk IALG-C30. We show that these materials are antiferromagnetic (AFM) semiconductors with intralayer N\'eel and interlayer AFM couplings. According to the above idea, our work not only provides a promising design scheme for magnetic all-carbon materials, but also can apply to other $\pi$-bonding network systems. Comment: 19 pages, 5 pages, 3 tables |
| Databáze: | OpenAIRE |
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