Published November 2008
| Version v1
Journal article
Structural, Elastic and Electronic Properties of ReO2
Creators
- 1. Department of Physics, Xuzhou Normal University, Xuzhou 221116 (China)
- 2. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China)
Description
Structural, elastic and electronic properties of ReO2 are investigated by first-principles calculations based on density functional theory. The ground state of ReO2 has an orthorhombic symmetry which belongs to space group Pbcn with α = 4.7868 Å b = 5.5736 Å and c = 4.5322 Å. The calculated bulk moduli are 322 GPa, 353 GPa, and 345 GPa for orthorhombic, tetragonal, and monoclinic ReO2, respectively, indicating that ReO2 has a strong incompressibility. ReO2 is a metal ductile solid and presents large elastic anisotropy. The obtained Debye temperatures are 850K for orthorhombic, 785K for tetragonal, and 791K for monoclinic ReO2. (condensed matter: structure, mechanical and thermal properties)
Availability note (English)
Available from http://dx.doi.org/10.1088/0256-307X/25/11/068Additional details
Identifiers
Publishing Information
- Journal Title
- Chinese Physics Letters
- Journal Volume
- 25
- Journal Issue
- 11
- Journal Page Range
- p. 4086-4089
- ISSN
- 0256-307X
- CODEN
- CPLEEU
INIS
- Country of Publication
- China
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 44113008
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Descriptors DEI
- ANISOTROPY; DEBYE TEMPERATURE; DENSITY FUNCTIONAL METHOD; ELASTICITY; GROUND STATES; MONOCLINIC LATTICES; ORTHORHOMBIC LATTICES; PRESSURE RANGE GIGA PA; RHENIUM OXIDES; SOLIDS; TETRAGONAL LATTICES
- Descriptors DEC
- CALCULATION METHODS; CHALCOGENIDES; CRYSTAL LATTICES; CRYSTAL STRUCTURE; ENERGY LEVELS; MECHANICAL PROPERTIES; OXIDES; OXYGEN COMPOUNDS; PRESSURE RANGE; REFRACTORY METAL COMPOUNDS; RHENIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; VARIATIONAL METHODS