DFT+DMFT study of the magnetic susceptibility and the correlated electronic structure in transition-metal intercalated NbS${}_2$

Abstract

The Co-intercalated NbS${}_2$ (Co${}_{1/3}$NbS${}_2$) compound exhibits large anomalous Hall conductance, likely due to the non-coplanar magnetic ordering of Co spins. In this work, we study the relation between this novel magnetism and the correlated electronic structure of Co${}_{1/3}$NbS${}_2$ by adopting dynamical mean field theory (DMFT) to treat the correlation effect of Co $d$ orbitals. We find that the hole doping of Co${}_{1/3}$NbS${}_2$ can tune the size of the Nb hole pocket at the DMFT Fermi surface, producing features consistent with those observed in angle resolved photoemission spectra [Phys. Rev. B 105, L121102 (2022)]. We also compute the momentum-resolved spin susceptibility, and correlate it with the Fermi surface shape. We find that the magnetic ordering wavevector of Co${}_{1/3}$NbS${}_2$ obtained from the peak in spin susceptibility agrees with the one observed experimentally by neutron scattering; it is compatible with commensurate non-coplanar $3q$ spin structure. We also discuss how results change if some other than Co transition metal intercalations are used.

11 pages, 11 figures