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Effect of S adsorption on magnetic Co(0001) surface: a DFT study

  • Mathematical Structures in Statistical and Condensed Matter Physics
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Abstract.

Extended density functional theory calculations with the spin interpolation formula of Vosko, Wilk, and Nusair (VWN) are employed to study the effect of atomic S adsorption on Co(0001) surface. Besides the site preference for atom S in fcc-hollow site and adsorption geometry structures are in good agreement with experiments and previous calculations, some differences are also reported for the geometry of S in hcp-hollow site. Moreover, vibrational frequency, magnetic moments and electronic structure analysis are presented in more detail.

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Authors and Affiliations

  1. Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, P.R. China

    S. H. Ma, X. T. Zu & H. Y. Xiao

  2. College of Physics and information Enqineering, Henan Normal University, Xinxiang, Henan, 453007, P.R. China

    S. H. Ma & Z. Y. Jiao

Authors
  1. S. H. Ma
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  2. X. T. Zu
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  3. Z. Y. Jiao
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  4. H. Y. Xiao
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Correspondence to X. T. Zu.

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Ma, S., Zu, X., Jiao, Z. et al. Effect of S adsorption on magnetic Co(0001) surface: a DFT study. Eur. Phys. J. B 61, 319–324 (2008). https://doi.org/10.1140/epjb/e2008-00086-0

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  • DOI: https://doi.org/10.1140/epjb/e2008-00086-0

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