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Ab initio density functional studies of stepped TaC surfaces

Ab initio density functional studies of stepped TaC surfaces 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Ab initio density functional studies of stepped TaC surfaces

Shenoy, V. B; Ciobanu, C. V
Physical Review B , Volume 67 (8) – Feb 15, 2003
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Publisher
American Physical Society (APS)
Copyright
Copyright © 2003 The American Physical Society
ISSN
1095-3795
DOI
10.1103/PhysRevB.67.081402
Publisher site
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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.

Journal

Physical Review B – American Physical Society (APS)

Published: Feb 15, 2003

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