Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9867759 | Physics Letters A | 2005 | 5 Pages |
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 P42/mnm) with the lattice constants a=4.79825(5) and c=2.80770(4)Ã
. 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. Oâ2p-Reâ5d hybridization is important, and a covalent bonding between O and Re atoms occurs.
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Authors
A.L. Ivanovskii, T.I. Chupakhina, V.G. Zubkov, A.P. Tyutyunnik, V.N. Krasilnikov, G.V. Bazuev, S.V. Okatov, A.I. Lichtenstein,