Surface properties of titanium nitride: A first-principles study

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.