Structure and electronic properties of new rutile-like rhenium (IV) dioxide ReO 2

Abstract

A new rhenium (IV) dioxide crystallized in the rutile-type structure was successfully synthesized by a solid-state route and characterized by elemental analyses, X-ray and neutron powder diffraction. The structure obtained is tetragonal (space group P4 2/mnm) with the lattice constants a = 4.79825 ( 5 ) and c = 2.80770 ( 4 ) Å . The electronic properties of rutile-like ReO 2 were investigated by means of the projected augmented wave (PAW) method within both LDA and LDA+ U approximations. The results revealed that the antiferromagnetic ordering is favorable for this system with the local magnetic moments about 1.0 μ B per Re atom. O 2p–Re 5d hybridization is important, and a covalent bonding between O and Re atoms occurs.