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First-principles study of rare gas incorporation in titanium nitride

✍ Scribed by Bès, R.; Pipon, Y.; Millard-Pinard, N.; Gavarini, S.; Freyss, M.

Book ID
121495993
Publisher
The American Physical Society
Year
2013
Tongue
English
Weight
399 KB
Volume
87
Category
Article
ISSN
1098-0121

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The low-index surfaces of TiN are calculated using the first-principles method based on density functional theory. It is found that the relaxation effect is mainly localized in the outmost three layers for all surfaces, and the distance reduction of the outmost interlayer for the N-terminated (111)