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 P4(2)/mnm) with the lattice constants a = 4.79825(5) and c = 2.80770(4) angstrom. The electronic properties of rutile-like ReO2 were investigated by means of the projected augmented wave (PAW) method within both LIDA and LDA + U approximations. The results revealed that the antiferromagnetic ordering is favorable for this system with the local magnetic moments about 1.0 mu(B) per Re atom. O 2p-Re 5d hybridization is important, and a covalent bonding between 0 and Re atoms occurs. (c) 2005 Elsevier B.V. All rights reserved.