We report on density functional total energy calculations of the step formation and interaction energies for vicinal TaC(001) surfaces. Our calculations show that double and triple-height steps are favored over single-height steps for a given vicinal orientation, which is in agreement with recent experimental observations. We provide a description of steps in terms of atomic displacements and charge localization and predict an experimentally observable rumpled structure of the step-edges, where the Ta atoms undergo larger displacements compared to the C atoms.
@article{arxiv.cond-mat/0210123,
title = {Ab-initio density functional studies of stepped TaC surfaces},
author = {V. B. Shenoy and C. V. Ciobanu},
journal= {arXiv preprint arXiv:cond-mat/0210123},
year = {2009}
}