First-principles calculations of step formation energies and step interactions on TiN(001)

Details First-principles calculations of step formation energies and step interactions on TiN(001) First-principles calculations of step formation energies and step interactions on TiN(001)

2004-09-30

arxiv.org/abs/cond-mat/0410004v2

Surface Science 582, 145-150 (2005).

Physics

Condensed Matter

Materials Science

Scientific paper

10.1016/j.susc.2005.03.025

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.

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