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Special Issue:
SPECIAL TOPIC — Structures and properties of materials under high pressure
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| SPECIAL TOPIC — Structures and properties of materials under high pressure |
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Anionic electron dimensionality and monolayer ferromagnetism in Y-Co electrides |
| Lu Zheng(郑璐)1, Zimeng Lv(吕梓萌)1, Xiaochen Huang(黄小琛)1, Zhuangfei Zhang(张壮飞)1, Chao Fang(房超)1, Yuewen Zhang(张跃文)1, Qianqian Wang(王倩倩)1, Liangchao Chen(陈良超)1, Xiaopeng Jia(贾晓鹏)2, Biao Wan(万彪)1,†, and Huiyang Gou(缑慧阳)3 |
1 Key Laboratory of Material Physics of Ministry of Education, School of Physics and Laboratory of Zhongyuan Light, Zhengzhou University, Zhengzhou 450052, China;
2 State Key Laboratory of High Pressure and Superhard Materials, Jilin University, Changchun 130012, China;
3 Center for High Pressure Science and Technology Advanced Research, Beijing 100094, China |
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Abstract Electrides, characterized by spatially confined anionic electrons, have emerged as a promising class of materials for catalysis, magnetism, and superconductivity. However, transition-metal-based electrides with diverse electron dimensionalities remain largely unexplored. Here, we perform a comprehensive first-principles investigation of Y-Co electrides, focusing on Y$_{3}$Co, Y$_{3}$Co$_{2}$, and YCo. Our calculations reveal a striking dimensional evolution of anionic electrons: from two-dimensional (2D) confinement in YCo to one-dimensional (1D) in Y$_{3}$Co$_{2}$ and zero-dimensional (0D) in Y$_{3}$Co. Remarkably, the YCo monolayer exhibits intrinsic ferromagnetism, with a magnetic moment of 0.65 $\mu_{\rm B}$ per formula unit arising from spin-polarized anionic electrons mediating long-range coupling between Y and Co ions. The monolayer also shows a low exfoliation energy (1.66 J/m$^{2}$), indicating experimental feasibility. All three electrides exhibit low work functions (2.76 eV-3.11 eV) along with Co-centered anionic states. This work expands the family of transition-metal-based electrides and highlights dimensionality engineering as a powerful strategy for tuning electronic and magnetic properties.
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Received: 07 July 2025
Revised: 01 August 2025
Accepted manuscript online: 06 August 2025
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PACS:
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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73.22.-f
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(Electronic structure of nanoscale materials and related systems)
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62.50.-p
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(High-pressure effects in solids and liquids)
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31.15.A-
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(Ab initio calculations)
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| Fund: The authors acknowledge funding support from the National Science Fund for Distinguished Young Scholars (Grant No. T2225027), the National Natural Science Foundation of China (Grant Nos. 12074013 and 12204419), and the China Postdoctoral Science Foundation (Grant No. 2021M702956). |
Corresponding Authors:
Yuanzheng Li
E-mail: biaowan@zzu.edu.cn
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Cite this article:
Lu Zheng(郑璐), Zimeng Lv(吕梓萌), Xiaochen Huang(黄小琛), Zhuangfei Zhang(张壮飞), Chao Fang(房超), Yuewen Zhang(张跃文), Qianqian Wang(王倩倩), Liangchao Chen(陈良超), Xiaopeng Jia(贾晓鹏), Biao Wan(万彪), and Huiyang Gou(缑慧阳) Anionic electron dimensionality and monolayer ferromagnetism in Y-Co electrides 2025 Chin. Phys. B 34 097105
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