Predicting and understanding diffusion lengths and lifetimes in solids via a many-body \textit{ab initio} method: The role of coupled dynamics
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866915515631403008 |
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| author | Xu, Junqing |
| author_facet | Xu, Junqing |
| contents | We present an \textit{ab initio} method of diffusion, relaxation and dephasing processes of arbitrary observables, and corresponding diffusion lengths and lifetimes in solids. The method is based on linearized density-matrix master equation, with quantum treatment of electron scattering processes. It enables clear \textit{ab initio} descriptions of long lifetimes and diffusion lengths using approximate formulas at different levels, such as Dyakonov-Perel and drift-diffusion relations for spin decay and those beyond with coupled dynamics. Our results of graphene-hBN show that the coupling between dynamical processes can significantly affect spin diffusion and relaxation. Our method provides a transparent and powerful tool for predicting and understanding diffusion and relaxation. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_12230 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Predicting and understanding diffusion lengths and lifetimes in solids via a many-body \textit{ab initio} method: The role of coupled dynamics Xu, Junqing Computational Physics We present an \textit{ab initio} method of diffusion, relaxation and dephasing processes of arbitrary observables, and corresponding diffusion lengths and lifetimes in solids. The method is based on linearized density-matrix master equation, with quantum treatment of electron scattering processes. It enables clear \textit{ab initio} descriptions of long lifetimes and diffusion lengths using approximate formulas at different levels, such as Dyakonov-Perel and drift-diffusion relations for spin decay and those beyond with coupled dynamics. Our results of graphene-hBN show that the coupling between dynamical processes can significantly affect spin diffusion and relaxation. Our method provides a transparent and powerful tool for predicting and understanding diffusion and relaxation. |
| title | Predicting and understanding diffusion lengths and lifetimes in solids via a many-body \textit{ab initio} method: The role of coupled dynamics |
| topic | Computational Physics |
| url | https://arxiv.org/abs/2505.12230 |