SURFACE SCIENCE | 卷:605 |
DFT calculations of point defects on UN(001) surface | |
Article | |
Bocharov, D.1,2,3  Gryaznov, D.1  Zhukovskii, Yu. F.1  Kotomin, E. A.1  | |
[1] Inst Solid State Phys, LV-1063 Riga, Latvia | |
[2] Univ Latvia, Fac Math & Phys, LV-1002 Riga, Latvia | |
[3] Univ Latvia, Fac Comp, LV-1586 Riga, Latvia | |
关键词: Density functional theory calculations; Uranium mononitride; (001) surface; Surface defects; | |
DOI : 10.1016/j.susc.2010.11.007 | |
来源: Elsevier | |
【 摘 要 】
The density functional theory is used in a study of point defects on both UN(001) surface and sub-surface layers. We compare the results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with a full geometry, electronic and spin density optimization. The electronic charge density re-distribution, density of states, magnetic moments of U atoms and local atomic displacements around defects are carefully analyzed. It is predicted that the vacancies are formed easier on the surface, whereas the property of sub-surface layer does not differ significantly from the central one in the slab. (C) 2010 Elsevier B.V. All rights reserved.
【 授权许可】
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