Structure and electronic properties of new rutile-like rhenium (IV) dioxide ReO2

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 P42/mnm) with the lattice constants a=4.79825(5) and c=2.80770(4)Å. The electronic properties of rutile-like ReO2 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 1.0μB per Re atom. O 2p-Re 5d hybridization is important, and a covalent bonding between O and Re atoms occurs.