中国物理B ›› 2026, Vol. 35 ›› Issue (5): 57502-057502.doi: 10.1088/1674-1056/ae156c

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First-principles investigation of magnetic properties in hyperkagome Mn3TSi (T = Co, Rh, Ir) lattice

Peng Ren(任鹏)1, Xiaosheng Ni(倪晓升)1,2, Xunwu Hu(胡训武)3,†, and Kun Cao(曹坤)1,‡   

  1. 1 Center for Neutron Science and Technology, Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices, State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics, Sun Yat-Sen University, Guangzhou 510275, China;
    2 Peng Cheng Laboratory, Frontier Research Center, Shenzhen 518055, China;
    3 Department of Physics, College of Physics and Optoelectronic Engineering, Jinan University, Guangzhou 510632, China
  • 收稿日期:2025-08-25 修回日期:2025-10-16 接受日期:2025-10-21 发布日期:2026-05-11
  • 通讯作者: Xunwu Hu, Kun Cao E-mail:huxunwu@jnu.edu.cn;caok7@mail.sysu.edu.cn
  • 基金资助:
    This work was supported by the National Key R&D Program of China (Grant No. 2023YFB4603801), National Natural Science Foundation of China (Grant No. 12474249), Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices (Grant No. 2022B1212010008), the Major Key Project of Peng Cheng Laboratory (PCL), and the Fundamental Research Funds for the Central Universities (Grant No. 21625337).

First-principles investigation of magnetic properties in hyperkagome Mn3TSi (T = Co, Rh, Ir) lattice

Peng Ren(任鹏)1, Xiaosheng Ni(倪晓升)1,2, Xunwu Hu(胡训武)3,†, and Kun Cao(曹坤)1,‡   

  1. 1 Center for Neutron Science and Technology, Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices, State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics, Sun Yat-Sen University, Guangzhou 510275, China;
    2 Peng Cheng Laboratory, Frontier Research Center, Shenzhen 518055, China;
    3 Department of Physics, College of Physics and Optoelectronic Engineering, Jinan University, Guangzhou 510632, China
  • Received:2025-08-25 Revised:2025-10-16 Accepted:2025-10-21 Published:2026-05-11
  • Contact: Xunwu Hu, Kun Cao E-mail:huxunwu@jnu.edu.cn;caok7@mail.sysu.edu.cn
  • Supported by:
    This work was supported by the National Key R&D Program of China (Grant No. 2023YFB4603801), National Natural Science Foundation of China (Grant No. 12474249), Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices (Grant No. 2022B1212010008), the Major Key Project of Peng Cheng Laboratory (PCL), and the Fundamental Research Funds for the Central Universities (Grant No. 21625337).

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摘要： Based on first-principles calculations, we systematically investigate the electronic structures and magnetic properties of the hyperkagome lattice Mn$_{3}T$Si. The Fermi surface topologies of Mn$_{3}$RhSi and Mn$_{3}$IrSi exhibit notable similarities to each other but differ significantly from that of Mn$_3$CoSi. Competing antiferromagnetic interactions stabilize a 120$^\circ$ non-collinear triangular antiferromagnetic order, with spins canting out of the triangle planes, which leads to strong magnetic frustration. Itinerant magnetism, characterized by significant longitudinal spin fluctuations, especially in Mn$_3$CoSi, is described using the Heisenberg-Landau Hamiltonian, resulting in an approximate 5% suppression of the Néel temperatures. Linear spin-wave theory reveals pronounced magnetic excitations at $Q = 1.7$ Å$^{-1}$ in polycrystalline powder spectra of Mn$_3$CoSi and Mn$_3$RhSi, showing excellent agreement with experimental observations. Spin wave excitations for single crystals of all the three compounds are further predicted, with excitation energies reaching up to around 140 meV. Our findings advance the understanding of frustrated magnetism in hyperkagome lattices.

关键词: hyperkagome lattice, density functional theory, Heisenberg-Landau Hamiltonian, magnetic excitations

Abstract: Based on first-principles calculations, we systematically investigate the electronic structures and magnetic properties of the hyperkagome lattice Mn$_{3}T$Si. The Fermi surface topologies of Mn$_{3}$RhSi and Mn$_{3}$IrSi exhibit notable similarities to each other but differ significantly from that of Mn$_3$CoSi. Competing antiferromagnetic interactions stabilize a 120$^\circ$ non-collinear triangular antiferromagnetic order, with spins canting out of the triangle planes, which leads to strong magnetic frustration. Itinerant magnetism, characterized by significant longitudinal spin fluctuations, especially in Mn$_3$CoSi, is described using the Heisenberg-Landau Hamiltonian, resulting in an approximate 5% suppression of the Néel temperatures. Linear spin-wave theory reveals pronounced magnetic excitations at $Q = 1.7$ Å$^{-1}$ in polycrystalline powder spectra of Mn$_3$CoSi and Mn$_3$RhSi, showing excellent agreement with experimental observations. Spin wave excitations for single crystals of all the three compounds are further predicted, with excitation energies reaching up to around 140 meV. Our findings advance the understanding of frustrated magnetism in hyperkagome lattices.

Key words: hyperkagome lattice, density functional theory, Heisenberg-Landau Hamiltonian, magnetic excitations

中图分类号:  (General theory and models of magnetic ordering)

  • 75.10.-b
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 75.25.-j (Spin arrangements in magnetically ordered materials (including neutron And spin-polarized electron studies, synchrotron-source x-ray scattering, etc.)) 75.30.Ds (Spin waves)