Fig. 2: Single-electron spin relaxation dynamics in CrI3 monolayers through NAMD simulations.
From: Defect inducing large spin orbital coupling enhances magnetic recovery dynamics in CrI3 monolayer
a–d the pristine system, e–h the VI defect system, and i–l the VCr defect system. a, e, i Schematic spin relaxation pathways, with black dashed arrows indicating possible electron transition. b, f, j Population evolution of electron in spin states, where the labels up-CB, up-VB, dn-VB and up-D in (b, f, j) are indicated in Fig. 1. c, g, k 2D visualization of EPC. d, h, l 2D visualization of SOC. Up arrow and down arrow denote spin-up and spin-down states, respectively. “I”, “F” and “D” represent initial, final and defect states, respectively. The spin lifetimes of excited electron in (b, f, j) are determined by fitting the population evolution curve with a Gaussian function. The initial and final states are the spin-up conduction band minimum (CBM) and spin-down VBM, respectively. The SOC between bands with same-spin states has a negligible effect on the spin flip process and is therefore not shown in the figures. Only SOC data with a significant impact on spin flip are presented. The complete SOC data are provided in Supplementary Fig. S2.
