Table 2 Bader charges on Fe and the top N atom.

Bulk refers to the bulk Fe and GaN; surface refers to the clean GaN (0001¯) N-terminated surface; interface refers to 1ML Fe on the GaN substrate. The last column gives the results with SOC included.

Bader chargeBulkSurfaceInterfaceInterface SOC
N in GaN6.526.156.546.54