Table 1 Values obtained from theoretical analysis of each atom in the system.

From: Magnetic properties of intercalated quasi-2D Fe3-xGeTe2 van der Waals magnet

Atoms

Bottom layer (electrons)

Top layer (electrons)

Fe

+0.1587

−0.1376

Ge

−0.0690

+0.0308

Te

+0.5187

+0.7297

N

0

0

C

−0.0169

−0.0899

H

−0.5160

−0.5034

  1. Bader charge analysis evaluated the supercell contained the FGT layers and the TBA+ molecules. The system is defined in the bottom layer (far left FGT and TBA+ molecules in Fig. 3a), and the top layer (far right FGT and TBA+ molecules in Fig. 3a). Atoms composing FGT are Fe, Ge, and Te, whereas the ones composing TBA+ are N, C, and H. Positive (negative) signs values mean gained (depleted) charge at the atoms. These magnitudes correspond to the net charge transfer after the TBA+ is introduced into the FGT layers relative to their isolated states.
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