Table 1 Magnetic coupling constants (in the unit of meV) calculated using two different DFT methods

From: 3D Heisenberg universality in the van der Waals antiferromagnet NiPS3

DFT Method

J1

J2

J3

J4

Azz

Method A

2.4852

0.0828

− 9.4798

0.0196

–

Method B

3.81

0.15

− 14.6

0.08

− 0.10

  1. Method A, the TB2J software47 and Method B, the Four-State Energy Mapping (4SEM)48 for bulk NiPS3. A negative J3 value indicates the 3rd-neighbor superexchange is AFM. Azz is the single-ion anisotropy.
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