2025/05/12 by Mayada Fadel, Fadel, Mayada, Joshua Quinton +9 · 1 citation
Materials Science · Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Quantum and electron transport phenomena #Topological Materials and Phenomena
paper · pdf · doi:10.48550/arxiv.2505.07745
openalex publication_date 2025/05/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
We introduce a computational framework for first-principles density matrix transport within the Wigner function formalism to predict transport of quantum-mechanical degrees of freedom such as spin over long time and length scales. This framework facilitates simulation of spin dynamics and transport from first principles, while accounting for electron-phonon scattering at device length scales. We demonstrate this framework to elucidate the impact of various spin-orbit field profiles, such as Rashba and persistent spin helix, on coherent spin transport in several materials. Using graphene under an electric field as an example to illustrate the impact of electron-phonon scattering on incoherent transport, we show how the transport changes with the strength of scattering. We identify three distinct regimes of incoherent spin transport corresponding to the free induction decay, Dyakonov-Perel and Elliott-Yafet regimes of spin relaxation. In particular, we show that the spin diffusion length is insensitive to the strength of scattering within the Dyakonov-Perel regime.