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| Format: | Preprint |
| Veröffentlicht: |
2026
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| Online-Zugang: | https://arxiv.org/abs/2605.01781 |
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| _version_ | 1866914527214305280 |
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| author | Zhang, Xianxi Yu, Hongyu Hong, Liangliang Xiang, Hongjun |
| author_facet | Zhang, Xianxi Yu, Hongyu Hong, Liangliang Xiang, Hongjun |
| contents | Coupled spin-lattice dynamics (SLD) underlie a wide range of magnetic phenomena, yet a unified first-principles framework that propagates both degrees of freedom without empirical parameterization has remained elusive. We present a fully ab initio SLD approach integrated into VASP, in which interatomic forces and effective magnetic fields are obtained at each time step from self-consistent constrained-moment density-functional calculations. The method is validated on four materials spanning ferromagnetic, non-collinear, and geometrically frustrated orders, recovering the correct magnetic ground state in every case from random initial conditions. SLD trajectories also provide physically correlated training data for magnetic machine-learning potentials, as demonstrated for BiFeO$_3$ by a reduction of up to approximately one order of magnitude in energy MAE over training on randomized spin configurations. This framework opens a practical first-principles route to finite-temperature spin-lattice coupled phenomena in magnetic materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_01781 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | A Fully Ab-Initio Spin-Lattice Dynamics Framework for Magnetic Materials Zhang, Xianxi Yu, Hongyu Hong, Liangliang Xiang, Hongjun Materials Science Computational Physics Coupled spin-lattice dynamics (SLD) underlie a wide range of magnetic phenomena, yet a unified first-principles framework that propagates both degrees of freedom without empirical parameterization has remained elusive. We present a fully ab initio SLD approach integrated into VASP, in which interatomic forces and effective magnetic fields are obtained at each time step from self-consistent constrained-moment density-functional calculations. The method is validated on four materials spanning ferromagnetic, non-collinear, and geometrically frustrated orders, recovering the correct magnetic ground state in every case from random initial conditions. SLD trajectories also provide physically correlated training data for magnetic machine-learning potentials, as demonstrated for BiFeO$_3$ by a reduction of up to approximately one order of magnitude in energy MAE over training on randomized spin configurations. This framework opens a practical first-principles route to finite-temperature spin-lattice coupled phenomena in magnetic materials. |
| title | A Fully Ab-Initio Spin-Lattice Dynamics Framework for Magnetic Materials |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2605.01781 |