Distance-dependent magnetization modulation induced by inter-superatomic interactions in Cr-doped Au6Te12Se8 dimers

doi:10.1088/1674-1056/ad8625

中国物理B ›› 2024, Vol. 33 ›› Issue (12): 127502-127502.doi: 10.1088/1674-1056/ad8625

Distance-dependent magnetization modulation induced by inter-superatomic interactions in Cr-doped Au₆Te₁₂Se₈ dimers

Yurou Guan(官雨柔)^1,2, Nanshu Liu(刘南舒)^1,2, Cong Wang(王聪)^1,2, Fei Pang(庞斐)^1,2, Zhihai Cheng(程志海)^1,2, and Wei Ji(季威)^1,2,†

1 Beijing Key Laboratory of Optoelectronic Functional Materials & Micro-Nano Devices, School of Physics, Renmin University of China, Beijing 100872, China;
2 Key Laboratory of Quantum State Construction and Manipulation (Ministry of Education), Renmin University of China, Beijing 100872, China

收稿日期:2024-08-17 修回日期:2024-10-10 接受日期:2024-10-12 出版日期:2024-12-15 发布日期:2024-11-12
通讯作者: Wei Ji E-mail:wji@ruc.edu.cn
基金资助:
We gratefully acknowledge financial support from the National Key R&D Program of China (Grant No. 2023YFA1406500), the National Natural Science Foundation of China (Grant Nos. 11974422, 12104504, and 12204534), the Fundamental Research Funds for the Central Universities, and the Research Funds of Renmin University of China (Grant No. 22XNKJ30).

Distance-dependent magnetization modulation induced by inter-superatomic interactions in Cr-doped Au₆Te₁₂Se₈ dimers

Yurou Guan(官雨柔)^1,2, Nanshu Liu(刘南舒)^1,2, Cong Wang(王聪)^1,2, Fei Pang(庞斐)^1,2, Zhihai Cheng(程志海)^1,2, and Wei Ji(季威)^1,2,†

1 Beijing Key Laboratory of Optoelectronic Functional Materials & Micro-Nano Devices, School of Physics, Renmin University of China, Beijing 100872, China;
2 Key Laboratory of Quantum State Construction and Manipulation (Ministry of Education), Renmin University of China, Beijing 100872, China

Received:2024-08-17 Revised:2024-10-10 Accepted:2024-10-12 Online:2024-12-15 Published:2024-11-12
Contact: Wei Ji E-mail:wji@ruc.edu.cn
Supported by:
We gratefully acknowledge financial support from the National Key R&D Program of China (Grant No. 2023YFA1406500), the National Natural Science Foundation of China (Grant Nos. 11974422, 12104504, and 12204534), the Fundamental Research Funds for the Central Universities, and the Research Funds of Renmin University of China (Grant No. 22XNKJ30).

1. 2024-127502-SI.pdf(2398KB)

摘要/Abstract

摘要： Individual superatoms are assembled into more complicated nanostructures to diversify their physical properties. Magnetism of assembled superatoms remains, however, ambiguous, particularly in terms of its distance dependence. Here, we report density functional theory calculations on the distance-dependent magnetism of transition metal embedded Au$_{6}$Te$_{8}$Se$_{12}$ (ATS) superatomic dimers. Among the four considered transition metals, which include V, Cr, Mn and Fe, the Cr-embedded Au$_{6}$Te$_{12}$Se$_{8}$ (Cr@ATS) is identified as the most suitable for exploring the inter-superatomic distance-dependent magnetism. We thus focused on Cr@ATS superatomic dimers and found an inter-superatomic magnetization-distance oscillation where three transitions occur for magnetic ordering and/or anisotropy at different inter-superatomic distances. As the inter-superatomic distance elongates, a ferromagnetism (FM)-to-antiferromagnetic (AFM) transition and a sequential AFM-to-FM transition occur, ascribed to competitions among Pauli repulsion and kinetic-energy-gains in formed inter-superatomic Cr-Au-Au-Cr covalent bonds and Te-Te quasi-covalent bonds. For the third transition, in-plane electronic hybridization contributes to the stabilization of the AFM configuration. This work unveils two mechanisms for tuning magnetism through non-covalent interactions and provides a strategy for manipulating magnetism in superatomic assemblies.

关键词: low dimensional materials, magnetic interactions

Abstract: Individual superatoms are assembled into more complicated nanostructures to diversify their physical properties. Magnetism of assembled superatoms remains, however, ambiguous, particularly in terms of its distance dependence. Here, we report density functional theory calculations on the distance-dependent magnetism of transition metal embedded Au$_{6}$Te$_{8}$Se$_{12}$ (ATS) superatomic dimers. Among the four considered transition metals, which include V, Cr, Mn and Fe, the Cr-embedded Au$_{6}$Te$_{12}$Se$_{8}$ (Cr@ATS) is identified as the most suitable for exploring the inter-superatomic distance-dependent magnetism. We thus focused on Cr@ATS superatomic dimers and found an inter-superatomic magnetization-distance oscillation where three transitions occur for magnetic ordering and/or anisotropy at different inter-superatomic distances. As the inter-superatomic distance elongates, a ferromagnetism (FM)-to-antiferromagnetic (AFM) transition and a sequential AFM-to-FM transition occur, ascribed to competitions among Pauli repulsion and kinetic-energy-gains in formed inter-superatomic Cr-Au-Au-Cr covalent bonds and Te-Te quasi-covalent bonds. For the third transition, in-plane electronic hybridization contributes to the stabilization of the AFM configuration. This work unveils two mechanisms for tuning magnetism through non-covalent interactions and provides a strategy for manipulating magnetism in superatomic assemblies.

Key words: low dimensional materials, magnetic interactions

中图分类号: (Magnetic properties of nanostructures)

75.75.-c

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 75.30.Et (Exchange and superexchange interactions)

Yurou Guan(官雨柔), Nanshu Liu(刘南舒), Cong Wang(王聪), Fei Pang(庞斐), Zhihai Cheng(程志海), and Wei Ji(季威). Distance-dependent magnetization modulation induced by inter-superatomic interactions in Cr-doped Au₆Te₁₂Se₈ dimers[J]. 中国物理B, 2024, 33(12): 127502-127502.

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Distance-dependent magnetization modulation induced by inter-superatomic interactions in Cr-doped Au₆Te₁₂Se₈ dimers

Distance-dependent magnetization modulation induced by inter-superatomic interactions in Cr-doped Au₆Te₁₂Se₈ dimers

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