Fig. 4: Spin dynamics of spin-up and spin-down electrons in NAMD simulations.

a The average electron–phonon coupling (EPC) and b spin–orbit coupling (SOC) between electronic states, the larger the values, the stronger the coupling. c Average electron energy based on the spin-diabatic representation during the dynamical process. The darker the color means the more electrons occupation of the orbital. d The electron population and e spin occupation of the excited electrons. f Schematic image of the photogenerated spin carrier dynamics process, the pink line represents mid-gap states in the forbidden band and the black dotted line represents the Fermi level.