Effect of Co, Ni, and Cu substitution on the electronic structure of hexagonal YMnO3 studied by x-ray absorption spectroscopy

Abstract

X-ray absorption spectroscopy measurements have been performed to elucidate local electronic and atomic structures of orthorhombic 3d-transition metal-doped yttrium manganites (YMnO3) with chemical formulae YMn2/3Me1/3O3 (Me=Co, Ni, and Cu). The Mn L3- and K-edges x-ray absorption near-edge structure (XANES) demonstrate the direct substitution of Me2+ for Mn3+, so that the positive effective charge of Mn ions are increased. Me-doping is also found to induce substantial broadening of the Mn L3-edge feature, which suggests enhancement of the delocalization of Mn 3d eg subbands and conductivity. Local spin density approximation (LSDA)+U (Hubbard U parameter) calculations were used to understand their electronic structures.