AI 中文总结
该研究在求解玻尔兹曼输运方程时引入多体GW修正，将基准半导体电子迁移率预测误差降至11%，凸显了GW自能效应对载流子输运模拟的重要性。
AI 中文摘要
准确预测载流子迁移率对下一代电子材料的发现与设计至关重要。尽管研究已取得持续进展，但密度泛函理论（DFT）层面的电子-声子相互作用近似处理，仍限制了现有从头算方法的精度。本研究表明，在求解从头算玻尔兹曼输运方程时，将多体GW修正同时引入电子能带结构与电子-声子耦合，可使硅（Si）、砷化镓（GaAs）、磷化镓（GaP）、金刚石、碳化硅（SiC）等基准半导体的电子迁移率平均绝对相对误差低至11%。而忽略电子-声子相互作用的GW修正这一常规做法，会导致迁移率误差超过50%。本研究结果凸显了多体GW自能效应对载流子输运模拟的重要性，为多体电子-声子相互作用如何调控晶体固体中的电荷输运提供了基础见解。
英文摘要
Accurate prediction of carrier mobility is critical for the discovery and design of next-generation electronic materials. Despite sustained progress, state-of-the-art ab initio methods remain limited by the approximate treatment of electron-phonon interactions at the density functional theory level. Here, we demonstrate that incorporating many-body GW corrections to both the electronic band structure and electron--phonon couplings when solving the ab initio Boltzmann transport equation yields a mean absolute relative error of just 11% for electron mobilities across benchmark semiconductors, including Si, GaAs, GaP, diamond, and SiC. The common practice of neglecting GW corrections to the electron--phonon interaction can lead to mobility errors exceeding 50%. The present findings highlight the importance of many-body GW self-energy effects in carrier transport simulations, and provides fundamental insights into how many-body electron--phonon interactions govern charge transport in crystalline solids.
CommentsMain manuscript and supplemental materials
Journal refPhys. Rev. Lett. 137, 056303 (2026)
