Electronic structure, magnetism, and hyperfine interactions in the EuRhO3 orthorhodite

Abstract

The results of ab−initio electronic structure calculations, X-ray diffraction, magnetic, and 151Eu Mössbauer spectroscopy investigations of the EuRhO3 orthorhodite are presented. The orthorhodite is shown to crystallize in the orthorhombic space group Pnma and its lattice constants are a = 5.7499(1) Å, b = 7.6863(1) Å, and c = 5.3095(1) Å. The electron charge density distributions point toward the presence of a mixture of ionic and directional covalent bonding. A detailed analysis of the density of states and the energy band structure reveals half-metallic/half-insulator characteristics of EuRhO3. The Eu atoms in EuRhO3 are shown to be in the trivalent oxidation state. It is demonstrated that EuRhO3 is a paramagnet down to 2.3 K. The Debye temperature of EuRhO3 is found to be 254(3) K.