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

Autor:	Alexander I. Lichtenstein, Alexander L. Ivanovskii, T. I. Chupakhina, Vladimir N. Krasil’nikov, Vladimir G. Zubkov, G. V. Bazuev, S. V. Okatov, Alexander P. Tyutyunnik
Rok vydání:	2005
Předmět:	Physics Tetragonal crystal system Crystallography Lattice constant Magnetic moment chemistry Covalent bond Rutile Atom General Physics and Astronomy chemistry.chemical_element Antiferromagnetism Rhenium
Zdroj:	Physics Letters A. 348:66-70
ISSN:	0375-9601
DOI:	10.1016/j.physleta.2005.08.025
Popis:	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 ) A . 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 1.0 μ B per Re atom. O 2p–Re 5d hybridization is important, and a covalent bonding between O and Re atoms occurs.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c21110e4ec788c834a47fbc6b6b3e6d4 https://doi.org/10.1016/j.physleta.2005.08.025 Zobrazit plný text záznamu Full Text from ScienceDirect