An ab-initio calculation of magnetic resonant x-ray scattering spectra in NiO

Details An ab-initio calculation of magnetic resonant x-ray scattering spectra in NiO An ab-initio calculation of magnetic resonant x-ray scattering spectra in NiO

2003-11-05

arxiv.org/abs/cond-mat/0311088v1

Physics

Condensed Matter

Strongly Correlated Electrons

Accepted to Phys. Rev. B

Scientific paper

10.1103/PhysRevB.69.014408

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

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