Ab-initio density functional studies of stepped TaC surfaces
arXiv:cond-mat/0210123 · doi:10.1103/PhysRevB.67.081402
Abstract
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.
4 pages, 4 figures