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| Main Authors: | , , , , , , |
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| Format: | Preprint |
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2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2508.07278 |
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| _version_ | 1866911100648292352 |
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| author | Yang, Qing-Han Li, Jia-Wen Yi, Xin-Wei Li, Xiang You, Jing-Yang Su, Gang Gu, Bo |
| author_facet | Yang, Qing-Han Li, Jia-Wen Yi, Xin-Wei Li, Xiang You, Jing-Yang Su, Gang Gu, Bo |
| contents | The development of room-temperature magnetic semiconductors is critical for advancing spintronic technologies, yet van der Waals magnets like CrI3 exhibit intrinsically low Curie temperatures (Tc = 45 K). This study employs first-principles calculations to demonstrate that atom intercalation, particularly lithium (Li), dramatically enhances magnetic exchange couplings in CrI3, achieving near room-temperature ferromagnetism with a predicted Tc of 286 K-aligning with experimental reports of 420 K. The underlying mechanism involves synergistic superexchange and double-exchange interactions: intercalation reduces the |Ep-Ed| energy difference between iodine p-orbitals and chromium d-orbitals, strengthening superexchange pathways, while charge transfer induces valence mixing (e.g., Cr3+ to Cr2+, as confirmed by experimental X-ray photoelectron spectrometry data), promoting double-exchange. Theoretical predictions extend to other intercalants including Cu and Na, with Cu0.25CrI3 and Na0.25CrI3 exhibiting Tc of 267 K and 247 K, respectively, establishing a versatile strategy for designing high-Tc magnetic semiconductors. This work bridges theoretical insights with experimental validation, offering a transferable framework for intercalation-driven material design and accelerating practical spintronic device realization. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_07278 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Intercalation-Induced Near Room-Temperature Ferromagnetism in CrI3 via Synergistic Exchange Pathways Yang, Qing-Han Li, Jia-Wen Yi, Xin-Wei Li, Xiang You, Jing-Yang Su, Gang Gu, Bo Materials Science The development of room-temperature magnetic semiconductors is critical for advancing spintronic technologies, yet van der Waals magnets like CrI3 exhibit intrinsically low Curie temperatures (Tc = 45 K). This study employs first-principles calculations to demonstrate that atom intercalation, particularly lithium (Li), dramatically enhances magnetic exchange couplings in CrI3, achieving near room-temperature ferromagnetism with a predicted Tc of 286 K-aligning with experimental reports of 420 K. The underlying mechanism involves synergistic superexchange and double-exchange interactions: intercalation reduces the |Ep-Ed| energy difference between iodine p-orbitals and chromium d-orbitals, strengthening superexchange pathways, while charge transfer induces valence mixing (e.g., Cr3+ to Cr2+, as confirmed by experimental X-ray photoelectron spectrometry data), promoting double-exchange. Theoretical predictions extend to other intercalants including Cu and Na, with Cu0.25CrI3 and Na0.25CrI3 exhibiting Tc of 267 K and 247 K, respectively, establishing a versatile strategy for designing high-Tc magnetic semiconductors. This work bridges theoretical insights with experimental validation, offering a transferable framework for intercalation-driven material design and accelerating practical spintronic device realization. |
| title | Intercalation-Induced Near Room-Temperature Ferromagnetism in CrI3 via Synergistic Exchange Pathways |
| topic | Materials Science |
| url | https://arxiv.org/abs/2508.07278 |