Fig. 1: Atomic and electronic structures of pristine and defective CrI3 monolayer systems.
From: Defect inducing large spin orbital coupling enhances magnetic recovery dynamics in CrI3 monolayer
a, c, e Show atomic structures of the pristine, VI and VCr systems in 3 × 3 × 1 CrI3 supercells, respectively. Violet and blue balls represent I and Cr atoms, respectively. The quadrilateral framed by green dashed lines in (a) represents the primitive cell. b, d, f Show the effective band structures unfolded in the primitive cell of the pristine, VI and VCr systems, respectively. The inserts represent the corresponding supercell band structures. Red up arrow and blue down arrow denote spin-up and spin-down states, respectively. Green balls in (d, f) reflect the weight of defect states. The partial charge densities of VI and VCr defects in real space are shown in (c, e), respectively. The isovalue of isosurface charge density is 0.002 e/Å3. The intrinsic bands are labeled as up-CB for the spin-up conduction band (CB), up-VB for the spin-up VB and dn-VB for the spin-down VB. Defect levels within the band gap of spin-up states are classified as up-D. The Fermi level is set to energy zero point.
