Table 2 Spin magnetic moments of AFM structure.

From: Nature of the Insulating Ground State of the Two-Dimensional Sn Atom Lattice on SiC(0001)

Sn atoms

Sn1 0.334 (0.284,0.291)

Sn2 −0.334 (−0.284, −0.291)

1st layer

Si1 0.039 (0.029,0.031)

Si2 0.039 (0.029,0.031)

Si3 0.039 (0.029,0.031)

Si1′ −0.039 (−0.029, −0.031)

Si2′ −0.039 (−0.029, −0.031)

Si3′ −0.039 (−0.029, −0.031)

2nd layer

C1 0.004 (0.004,0.004)

C2 0.091 (0.081,0.086)

C3 0.004 (0.004,0.004)

C1′ −0.004 (−0.004, −0.004)

C2′ −0.091 (−0.081, −0.086)

C3′ −0.004 (−0.004, −0.004)

3rd layer

Si1 0.001 (0.001,0.001)

Si2 0.037 (0.033,0.036)

Si3 0.001 (0.001,0.001)

Si1′ −0.001 (−0.001, −0.001)

Si2′ −0.037 (−0.033, −0.036)

Si3′ −0.001 (−0.001, −0.001)

4th layer

C1 0.003 (0.002,0.003)

C2 0.003 (0.002,0.003)

C3 0.003 (0.002,0.003)

C1′ −0.003 (−0.002, −0.003)

C2′ −0.003 (−0.002, −0.003)

C3′ −0.003 (−0.002, −0.003)

  1. Calculated spin magnetic moments (in μB) within the PAW spheres centered at Sn, Si, and C atoms, obtained using the HSE calculation. The PAW sphere radii were chosen as 1.566, 1.312, and 0.863 Å for Sn, Si, and C atoms, respectively. The numbering of each atom is seen in the Fig. 2c above. The results obtained by using the LDA and GGA calculations are also given in parentheses as (mLDA, mGGA).
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