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In spite of extensive studies on NiO and their accomplishments, the richphysics still raises unsolved physical problems. In particular, the nature ofthe two-peak structure in the valence band photoemission spectra is stillcontroversial. By using \textit{ab initio} LQSGW+DMFT, the two-peak structureis shown to be driven by the concerted effect of antiferromagnetic ordering andintersite electron hopping. Magnetic ordering in the Ni-$e_{g}$ orbitals splitsmajority- and minority-spin Ni-$t_{2g}$ levels due to local Hund's coupling.Strong hybridization between O-$p$ and Ni-$e_g$, a signature of the Zhang-Ricebound state formation, boosts oxygen-mediated intersite Ni-$e_g$ orbitalhopping, resulting in the enhancement of majority-spin Ni $t_{2g}$-$e_{g}$splitting. Interestingly, these two splittings of distinct physical originsmatch and give rise to the observed two-peak structure in NiO. Our newunderstanding should be useful in designing advanced devices based on the NiOfor the hole transport.

The nature of the two-peak structure in NiO valence band photoemission