Electronic and magnetic structure of RScO{sub 3} (R=Sm,Gd,Dy) from x-ray spectroscopies and first-principles calculations

The electronic structures of SmScO{sub 3}, GdScO{sub 3}, and DyScO{sub 3} are investigated by means of x-ray photoelectron spectroscopy, x-ray emission spectroscopy (XES), and x-ray absorption spectroscopy (XAS). A strong hybridization between Sc 3d and O 2p is found, and a contribution of the rare-earth 5d states to this hybridization is not excluded. The band gaps of the compounds are determined by combining XES and XAS measurements. For SmScO{sub 3}, GdScO{sub 3}, and DyScO{sub 3} the band gaps were determined to be 5.6, 5.8, and 5.9 eV, respectively. Magnetization versus temperature measurements reveal antiferromagnetic coupling at 2.96 (SmScO{sub 3}), 2.61 (GdScO{sub 3}), and 3.10 K (DyScO{sub 3}). For DyScO{sub 3} a Rietveld refinement of a 2 K neutron-diffraction data set gives the spin arrangement of Dy in the Pbnm structure (Shubnikov group: Pb{sup '}n{sup '}m{sup '})