Ab-initio spatio-temporal spin transport with electron-phonon scattering in a density-matrix formalism

In spintronics, designing suitable materials involves the simulation of spatio-temporal spin dynamics and transport in realistic geometries. We introduce a computational approach that models spin dynamics and transport from first principles. This framework combines density-matrix quantum dynamics with semi-classical spatial transport within the Wigner function formalism. It also accounts for coherent and incoherent processes at device length scales, such as electron-phonon scattering using ab-initio density-matrices within a Lindbladian framework. Using this mechanism, we first show our result for spin transport in graphene under an external magnetic field and benchmark it against an analytical model. We also investigate the spin dephasing due to spatial transport and the effect of electron-phonon scattering for systems with spin-orbit field, including graphene under an external electric field as an example of a Rashba material.

This work is supported by the Department of Energy under grant No. DE-SC0023301.