Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1594016 | Solid State Communications | 2010 | 5 Pages |
Abstract
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) surface is much larger than other surfaces. The N-terminated (111) surface is thermodynamically favorable at high nitrogen chemical potential, which is consistent with the experimental results.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Chao Wang, Yongbing Dai, Haiyan Gao, Xiaoming Ruan, Jun Wang, Baode Sun,