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First-principles study of the electronic properties of transition metal nitride surfaces

✍ Scribed by Kazuaki Kobayashi

Book ID
117216004
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
175 KB
Volume
493
Category
Article
ISSN
0039-6028

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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)