Large-scale ab initio simulation methods have been employed to investigate the configurations and properties of defects in SiC. Atomic structures, formation energies and binding energies of small vacancy clusters have also been studied as a function of cluster size, and their relative stabilities ar
Ab initio study of formation, migration and binding properties of helium–vacancy clusters in aluminum
✍ Scribed by L. Yang; X.T. Zu; F. Gao
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 691 KB
- Volume
- 403
- Category
- Article
- ISSN
- 0921-4526
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Here we present local density functional calculations of the formation and migration energies of a vacancy in large Ge supercells and hydrogen-terminated Ge clusters. Migration barriers for neutral (V 0 ), negatively charged (V À ) and double negatively charged (V ¼ ) vacancies were calculated by us
The electronic states of the surface and bulk aluminum ions in y-Al,O, have been determined by using ab initio molecular orbital (MO) method. As bulk and surface models of y-AlzOs, [Al(OH),J3-" and [Al(OH),\_,]4-" (n=4, 6) clusters for one-unit model and [A120(OH>,,J4-" and [A120(OH),\_2]6-m (m=6, 1