Ab-initio density functional studies of stepped TaC surfaces

V. B. Shenoy; C. V. Ciobanu

doi:10.1103/physrevb.67.081402

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arXiv · cond-mat/0210123

Ab-initio density functional studies of stepped TaC surfaces

V. B. Shenoy·C. V. Ciobanu

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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.

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V. B. Shenoy, C. V. Ciobanu. 2002-10-06. Ab-initio density functional studies of stepped TaC surfaces. https://doi.org/10.1103/physrevb.67.081402

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