We study the formation energies and repulsive interactions of monatomic steps on the TiN(001) surface, using density functional total-energy calculations. The calculated formation energy of [100] oriented steps agree well with recently reported experimental values; these steps are shown to have a rumpled structure, with the Ti atoms undergoing larger displacements than the N atoms. For steps that are parallel to [110], our calculations predict a nitrogen (N) termination, as the corresponding formation energy is several hundred meV/\AA \ smaller than that of Ti-terminated steps.
@article{arxiv.cond-mat/0410004,
title = {First-principles calculations of step formation energies and step interactions on TiN(001)},
author = {C. V. Ciobanu and D. T. Tambe and V. B. Shenoy},
journal= {arXiv preprint arXiv:cond-mat/0410004},
year = {2009}
}