Ab-initio, magnetic, and 155Gd Mössbauer spectroscopy study of GdRhO3

Abstract The results of X-ray diffraction, magnetic, and 155 Gd Mossbauer spectroscopy study, complemented by the a b - i n i t i o electronic structure and the hyperfine-interaction parameters calculations, of the GdRhO 3 orthorhodite are reported. GdRhO 3 crystallizes in the orthorhombic space group P n m a with the lattice parameters a = 5.7450 ( 1 ) A, b = 7.6647 ( 1 ) A, and c = 5.2905 ( 1 ) A. The evidence is provided for the presence of directional covalent bonding between the Rh and O atoms and of ionic bonding between the Gd and Rh/O atoms. GdRhO 3 orders antiferromagnetically with the Neel temperature T N = 2.13 ( 5 ) K. The magnetic susceptibility above T N follows the modified Curie-Weiss law with the paramagnetic Curie temperature of − 3.37 ( 1 ) K and the effective magnetic moment of 7.99(1) μ B per Gd atom. The Debye temperature of GdRhO 3 determined from the Mossbauer data is found to be 256(1) K. The calculated Gd magnetic moment and hyperfine-interaction parameters are in good agreement with the experimental values.