Published December 19, 2005
| Version v1
Journal article
Structure and electronic properties of new rutile-like rhenium (IV) dioxide ReO2
Creators
- 1. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg GSP-145, 620219 (Russian Federation)
- 2. Institut fuer Theoretische Physik, Universitaet Hamburg, Jungiusstrasse 9, 20355 Hamburg (Germany)
Description
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 1.0μB per Re atom. O 2p-Re 5d hybridization is important, and a covalent bonding between O and Re atoms occurs
Additional details
Identifiers
- DOI
- 10.1016/j.physleta.2005.08.025;
- PII
- S0375-9601(05)01246-6;
Publishing Information
- Journal Title
- Physics Letters. A
- Journal Volume
- 348
- Journal Issue
- 1-2
- Journal Page Range
- p. 66-70
- ISSN
- 0375-9601
- CODEN
- PYLAAG
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 37066098
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- ANTIFERROMAGNETISM; APPROXIMATIONS; CHEMICAL BONDS; COVALENCE; LATTICE PARAMETERS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; NEUTRON DIFFRACTION; POWDERS; RHENIUM OXIDES; RUTILE; SPACE GROUPS; TETRAGONAL LATTICES; X-RAY DIFFRACTION
- Descriptors DEC
- CALCULATION METHODS; CHALCOGENIDES; COHERENT SCATTERING; CRYSTAL LATTICES; CRYSTAL STRUCTURE; DIFFRACTION; MAGNETISM; MATERIALS; MINERALS; OXIDE MINERALS; OXIDES; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; RADIOACTIVE MATERIALS; RADIOACTIVE MINERALS; REFRACTORY METAL COMPOUNDS; RHENIUM COMPOUNDS; SCATTERING; SYMMETRY GROUPS; TRANSITION ELEMENT COMPOUNDS
Optional Information
- Copyright
- Copyright (c) 2005 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.