Electronic and magnetic structure of RScO3 (R=Sm,Gd,Dy) from x-ray spectroscopies and first-principles calculations

The electronic structures of SmScO3, GdScO3, and DyScO3 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 SmScO3, GdScO3, and DyScO3 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 (SmScO3), 2.61 (GdScO3), and 3.10 K (DyScO3). For DyScO3 a Rietveld refinement of a 2 K neutron-diffraction data set gives the spin arrangement of Dy in the Pbnm structure (Shubnikov group: Pbnm).