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

C. V. Ciobanu·D. T. Tambe·V. B. Shenoy
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Abstract

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/Å\ smaller than that of Ti-terminated steps.

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C. V. Ciobanu, D. T. Tambe, V. B. Shenoy. 2004-10-24. First-principles calculations of step formation energies and step interactions on TiN(001). https://doi.org/10.1016/j.susc.2005.03.025

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