中国物理B ›› 2025, Vol. 34 ›› Issue (9): 97105-097105.doi: 10.1088/1674-1056/adf82f

所属专题： 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. 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
  • 收稿日期:2025-07-07 修回日期:2025-08-01 接受日期:2025-08-06 出版日期:2025-08-21 发布日期:2025-09-22
  • 通讯作者: Yuanzheng Li E-mail:biaowan@zzu.edu.cn
  • 基金资助:
    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).

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. 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
  • Received:2025-07-07 Revised:2025-08-01 Accepted:2025-08-06 Online:2025-08-21 Published:2025-09-22
  • Contact: Yuanzheng Li E-mail:biaowan@zzu.edu.cn
  • Supported by:
    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).

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摘要： 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.

关键词: electrides, cobalt anions, work function, magnestism

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.

Key words: electrides, cobalt anions, work function, magnestism

中图分类号:  (Electron density of states and band structure of crystalline solids)

  • 71.20.-b
73.22.-f (Electronic structure of nanoscale materials and related systems) 62.50.-p (High-pressure effects in solids and liquids) 31.15.A- (Ab initio calculations)