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Ab initio study of intrinsic, H, and He point defects in hcp-Er.
- Source :
-
Journal of Applied Physics . Mar2010, Vol. 107 Issue 5, p054903-054909. 7p. 2 Diagrams, 5 Charts, 4 Graphs. - Publication Year :
- 2010
-
Abstract
- Ab initio calculations based on density functional theory have been performed to determine the properties of self-interstitial atoms (SIAs), vacancies, and single H and He atoms in hcp-Er. The results show that the most stable configuration for a SIA is a basal octahedral configuration, while the octahedral (O), basal split, and crowdion (C) interstitial configurations are less stable, followed by the split <0001> dumbbell and tetrahedral configurations. For both H and He defects, the formation energy of an interstitial atom is less than that of a substitutional atom in hcp-Er. Furthermore, the tetrahedral interstitial position is more stable than an octahedral position for both He and H interstitials. The hybridization of the He and H defects with Er atoms has been used to explain the relative stabilities of these defects in hcp-Er. [ABSTRACT FROM AUTHOR]
- Subjects :
- *POINT defects
*DENSITY functionals
*ERBIUM
*HYDROGEN
*HELIUM
Subjects
Details
- Language :
- English
- ISSN :
- 00218979
- Volume :
- 107
- Issue :
- 5
- Database :
- Academic Search Index
- Journal :
- Journal of Applied Physics
- Publication Type :
- Academic Journal
- Accession number :
- 48590971
- Full Text :
- https://doi.org/10.1063/1.3309834