DFT calculations of point defects on UN(001) surface

Article ID	Journal	Published Year	Pages	File Type
5423015	Surface Science	2011	5 Pages	PDF

Abstract

âºResults for point defects on uranium nitride (001) surface are presented âºWe use method of projector augmented waves as implemented in the VASP code âºWe perform spin relaxation for perfect and defective UN(001) surface âºThe formation energies indicate a clear trend for segregation towards the surface âºCovalent contribution to the U-N chemical bond is demonstrated

Keywords

Uranium mononitride (001) surface Surface defects Density functional theory calculations

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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DFT calculations of point defects on UN(001) surface

Authors

D. Bocharov, D. Gryaznov, Yu.F. Zhukovskii, E.A. Kotomin,