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arXiv · 2106.12158

Theoretical design of all-carbon networks with intrinsic magnetism

Yan Gao·Xiaolong Feng·Ben-Chao Gong·Chengyong Zhong·Shengyuan A. Yang·Kai Liu·Zhong-Yi Lu
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Abstract

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.

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Yan Gao, Xiaolong Feng, Ben-Chao Gong, Chengyong Zhong, Shengyuan A. Yang, Kai Liu, Zhong-Yi Lu. 2021-06-23. Theoretical design of all-carbon networks with intrinsic magnetism. https://doi.org/10.1016/j.carbon.2021.01.153

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