Fig. 3: Comparison of ARPES data and DFT calculations in different spin and orbital channels.

a–d \({{{\rm{d}}}}_{{xy}}+{{{\rm{d}}}}_{{x}^{2}-{y}^{2}}\) and \({{{\rm{d}}}}_{{xz}}+{{{\rm{d}}}}_{{yz}}\) orbital-projected DFT calculations for spin majority and spin minority bands. \(\bar{{{\rm{K}}}}-\bar{\Gamma }-\bar{{{\rm{K}}}}\) and \(\bar{{{\rm{K}}}}-\bar{{{\rm{M}}}}-\bar{{{\rm{K}}}}\) cuts are overlaid on the spin majority and spin minority bands, respectively. Green arrows in (a) indicate the calculated electron bands that do not match the \(\bar{{{\rm{K}}}}-\bar{\Gamma }-\bar{{{\rm{K}}}}\) cut. Grey arrows in (b–d) mark the matching parts of the experimental and calculated bands. Blue arrows in (a–d) mark the calculated VHSs.