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

TL;DR

This study uses density functional theory to calculate the formation energies and interactions of steps on TiN(001), revealing structural details and preferred terminations that align with experimental data.

Contribution

It provides first-principles calculations of step formation energies and interactions on TiN(001), including structural insights and termination preferences.

Findings

Calculated step formation energies agree with experimental data.

Steps are rumpled with Ti atoms displaced more than N atoms.

N-terminated steps are energetically favored over Ti-terminated ones.

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