Ab-initio density functional studies of stepped TaC surfaces

Details Ab-initio density functional studies of stepped TaC surfaces Ab-initio density functional studies of stepped TaC surfaces

2002-10-06

arxiv.org/abs/cond-mat/0210123v1

Physical Review B 67, 081402(R) (2003)

Physics

Condensed Matter

4 pages, 4 figures

Scientific paper

10.1103/PhysRevB.67.081402

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.

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