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Correlation effects and energetics of point defects in uranium dioxide: a first principle investigation
- Source :
- Philosophical Magazine, Philosophical Magazine, Taylor & Francis, 2008, 87 (17), pp.2561-2569. ⟨10.1080/14786430701235814⟩
- Publication Year :
- 2007
- Publisher :
- Informa UK Limited, 2007.
-
Abstract
- International audience; Density functional (DFT) calculations have been used to investigate the stability of point defects in uranium dioxide. Correlation effects are taken into account within the DFT+U approach as implemented in the Vienna Ab initio Simulation Package (VASP). More particularly the formation energies of both intrinsic and extrinsic point defects, i.e. vacancies, interstitials, Frenkel pairs and Schottky trio defects are calculated. Our results are compared with available experimental data and are also compared to previous calculations based on conventional functionals such as the local spin-density approximation and generalized gradient approximations.
- Subjects :
- [PHYS]Physics [physics]
Condensed matter physics
Chemistry
Vienna Ab-initio Simulation Package
Energetics
Uranium dioxide
Schottky diode
02 engineering and technology
021001 nanoscience & nanotechnology
Condensed Matter Physics
01 natural sciences
Crystallographic defect
Stability (probability)
Molecular physics
Condensed Matter::Materials Science
Generalized gradient
chemistry.chemical_compound
Physical Sciences
0103 physical sciences
First principle
010306 general physics
0210 nano-technology
Subjects
Details
- ISSN :
- 14786443 and 14786435
- Volume :
- 87
- Database :
- OpenAIRE
- Journal :
- Philosophical Magazine
- Accession number :
- edsair.doi.dedup.....3b91d7989a1e83499503500b051804c2