Determine the magnetic ground state of an isolated substitutional Mn defect

Determine the magnetic ground state of an isolated substitutional Mn defect in graphene/Cu(111), including the spin-dependent electronic structure omitted by the non-spin-polarized density functional theory calculation.

Background

The density functional theory calculations use a non-spin-polarized constraint and are intended only as a nonmagnetic reference electronic structure. In addition, the computational model contains one Mn defect per (7×7)(7\times7) graphene supercell, corresponding to approximately 1% substitutional Mn and thus representing a periodic impurity array rather than the dilute isolated-defect limit. Consequently, the calculation does not resolve the magnetic ground state of an isolated Mn defect.

References

They therefore provide a nonmagnetic reference electronic structure and do not determine the magnetic ground state of an isolated Mn defect.

— Spectral Fingerprints of Resonant Defect Scattering by Substitutional Mn in Graphene  (2608.18885 - Lotfy et al., 19 Aug 2026) in Supplemental Material, Section “Density functional theory and simulated STM”