期刊论文详细信息
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
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【 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.

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