Ab initio study of magnetic nonresonant and resonant X-ray scattering in KCuF3

摘要

We investigate the magnetic X-ray scattering spectra around the K-edge of Cu in antiferromagnetic KCuF3 using an ab initio band-structure calculation based on the density-functional theory. By taking account of orbital polarization through the spin-orbit interaction, we obtain resonant enhancement in the pre-K-edge and main-K-edge region on magnetic superlattice spots. The present calculation reproduces well the experimental spectra as functions of photon energy and of scattering angle. (C) 2003 Elsevier B.V. All rights reserved. [References: 14]