Electron doping induced stable ferromagnetism in two-dimensional GdI₃ monolayer

Abstract

As a two-dimensional material with a hollow hexatomic ring structure, Néel-type anti-ferromagnetic (AFM) GdI₃ can be used as a theoretical model to study the effect of electron doping. Based on first-principles calculations, we find that the Fermi surface nesting occurs when more than 1/3 electron per Gd is doped, resulting in the failure to obtain a stable ferromagnetic (FM) state. More interestingly, GdI₃ with appropriate Mg/Ca doping (1/6 Mg/Ca per Gd) turns to be half-metallic FM state. This AFM−FM transition results from the transfer of doped electrons to the spatially expanded Gd-5d orbital, which leads to the FM coupling of local half-full Gd-4f electrons through 5d−4f hybridization. Moreover, the shortened Gd−Gd length is the key to the formation of the stable ferromagnetic coupling. Our method provides new insights into obtaining stable FM materials from AFM materials.

Graphical abstract

Keywords

two-dimensional materials / electronic structure / magnetism

References

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Acknowledgements

This work was supported by the National Key Research and Development Program of China (No. 2022YFB3807203), the National Natural Science Foundation of China (Nos. 22033002 and 21973011). The authors thank the computational resources from the Big Data Center of Southeast University and National Supercomputing Center of Tianjin. S. Yuan thanks S. Dong for useful discussions.

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