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First-Principles Calculation of the Work Functions for the High-Index Copper Surfaces

Author

Listed:
  • I. G. Kim

    (Department of Physics, Inha University, Incheon 402-751, Republic of Korea)

  • B. C. Lee

    (Department of Physics, Inha University, Incheon 402-751, Republic of Korea)

  • J. I. Lee

    (Department of Physics, Inha University, Incheon 402-751, Republic of Korea)

Abstract

We calculated the work functions (WFs) for the high-index copper surfaces, (112), (321), and (413), as well as the low-index surfaces, (111), (100), and (110), using the full-potential linearized augmented plane wave (FLAPW) method within both the local density approximation (LDA) and the generalized gradient approximation (GGA). It is found that the GGA lowers rigidly the WFs about 0.46–0.49 eV from the values obtained by the LDA, for all the surfaces, and the experimental values for low-index surfaces are in between the calculated values by the LDA and GGA. It is also found that the WF does not decrease further, for the surfaces with higher indices than (112). This result is different from that of the recent measurements by the Kelvin probe technique [Appl. Phys. Lett.79, 4337 (2001)], which shows a linear dependence of WF on the atomic packing density. The result of our calculation is consistent with the WF anisotropy model, which was recently applied to tungsten surfaces.

Suggested Citation

  • I. G. Kim & B. C. Lee & J. I. Lee, 2003. "First-Principles Calculation of the Work Functions for the High-Index Copper Surfaces," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 10(02n03), pages 207-211.
    • Handle: RePEc:wsi:srlxxx:v:10:y:2003:i:02n03:n:s0218625x03004949
    DOI: 10.1142/S0218625X03004949
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