In the leftmost panel, the calculated band dispersion by LDA and LDA+DMFT is presented, respectively, with dashed green lines and color intensity. Dark and bright red regions represent the larger and smaller spectral weights, respectively, obtained by LDA+DMFT. The right two panels show the calculated DOS by LDA (middle) and by LDA+DMFT (rightmost).
(a) Crystal structure of (, Nd). The yellow arrows depict the first-neighbor out-of-plane (), the first-neighbor in-plane (), and the second-neighbor in-plane () magnetic exchange couplings. (b) The calculated profile as a function of Ni-Ni (or Cu-Cu) interatomic distance for (blue open squares), (green solid circles; with eV for Nd-), and (open triangle; orange). The negative and positive signs of represent the AFM and ferromagnetic couplings, respectively. We used GGA-PBE for and and charge-only-density version of ( and eV with AMF double-counting) for . (c) The calculated and as a function of hole doping . For comparison, their absolute values are presented.