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We investigate the magnetic resonant x-ray scattering spectra around the $K$edge of Ni in antiferromagnetic NiO using an \textit{ab-initio} band-structurecalculation based on the density-functional theory. By taking account oforbital polarization through the spin-orbit interaction, we reproduce well thespectra obtained experimentally, thus demonstrating the usefulness of the\textit{ab-initio} calculation. It is shown that the main-edge peak, whichmainly comes from the dipolar ($1s \to 4p$) transition, is a direct reflectionof the orbital polarization of the $4p$ states. It is clarified that the $4p$orbital polarization is mainly induced from the spin polarization on the $4p$states by the spin-orbit interaction. The 3d orbital polarization atneighboring Ni sites gives rise to only a minor contribution to the $4p$orbital polarization through a $p$-$d$ mixing. It is also shown that thepre-edge peak, which mainly originates from the quadrupolar ($1s \to 3d$)transition, is a direct reflection of the orbital polarization of theunoccupied 3d states. It shows a Fano-type antiresonant dip due to interferencewith the nonresonant contribution, in agreement with the experimental result.Comment: Accepted to Phys. Rev.

Ab initiocalculation of magnetic resonant x-ray scattering spectra in NiO