Table 2 Comparison of atomic moments and charges in bulk vs. slab.

From: The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6

Atom

Environment

Moment [μB]

Charge [e−]

Tb

Slab

−6.407

1.173

Tb

Bulk

−6.403

1.175

Mn

Slab surface

3.333

1.476

Mn

Slab subsurface

2.315

1.431

Mn

Bulk

2.366

1.437

  1. Scalar-relativistic LDA \(+\,{U}_{{{{\rm{Mn}}}}}^{3d}\) (−0.5 eV) results. Note that Tb quantities are very close, signifying that slab calculation is a good model for the Mn-surface cleaved bulk.
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