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| Main Authors: | , , , , , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2603.25475 |
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| _version_ | 1866918411112546304 |
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| author | Luo, Qiang Yang, Shuhang Wang, Xiaoying Jiang, Zhengyu Ma, Chunlan Zhu, Yan |
| author_facet | Luo, Qiang Yang, Shuhang Wang, Xiaoying Jiang, Zhengyu Ma, Chunlan Zhu, Yan |
| contents | Despite extensive research, the precise spin Hamiltonian of the van der Waals antiferromagnet NiPS$_3$ -- which hosts a zigzag-ordered ground state -- remains debated. While consensus has emerged on ferromagnetic nearest-neighbor ($J_1$) and antiferromagnetic third-nearest-neighbor ($J_3$) Heisenberg interactions, recent studies suggest a biquadratic ($B$) exchange term may also play a role, though its estimated magnitude varies widely. To address this controversy, we perform density functional theory calculations and extract a positive biquadratic interaction with $B/J_3 \approx 0.44$. Within the minimal $J_1$-$J_3$-$B$ model, we show that these parameters naturally stabilize zigzag ordering using minimally augmented spin-wave theory. Density-matrix renormalization group calculations further validate our extracted parameters as a reasonable description of the ground state. Although fully resolving the spin Hamiltonian of NiPS$_3$ requires further investigation, our findings provide new insights into its biquadratic interaction. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_25475 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Stabilization of zigzag order in NiPS$_3$ via positive biquadratic interaction Luo, Qiang Yang, Shuhang Wang, Xiaoying Jiang, Zhengyu Ma, Chunlan Zhu, Yan Strongly Correlated Electrons Despite extensive research, the precise spin Hamiltonian of the van der Waals antiferromagnet NiPS$_3$ -- which hosts a zigzag-ordered ground state -- remains debated. While consensus has emerged on ferromagnetic nearest-neighbor ($J_1$) and antiferromagnetic third-nearest-neighbor ($J_3$) Heisenberg interactions, recent studies suggest a biquadratic ($B$) exchange term may also play a role, though its estimated magnitude varies widely. To address this controversy, we perform density functional theory calculations and extract a positive biquadratic interaction with $B/J_3 \approx 0.44$. Within the minimal $J_1$-$J_3$-$B$ model, we show that these parameters naturally stabilize zigzag ordering using minimally augmented spin-wave theory. Density-matrix renormalization group calculations further validate our extracted parameters as a reasonable description of the ground state. Although fully resolving the spin Hamiltonian of NiPS$_3$ requires further investigation, our findings provide new insights into its biquadratic interaction. |
| title | Stabilization of zigzag order in NiPS$_3$ via positive biquadratic interaction |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2603.25475 |