An Application of the Car-Parrinello Method to a Study of Alkali-Metal Adsorbed Si(001) Surface

  • Y. Morikawa
  • K. Kobayashi
  • K. Terakura
Conference paper
Part of the Springer Proceedings in Physics book series (SPPHY, volume 70)


The Car-Parrinello method with a slight modification was applied to a study of alkali-metal (Na and K) adsorbed Si(001) surface. The nature of bond between adatoms and the substrate and the coverage dependence of adsorption energy are discussed.


Adsorption Energy Coverage Dependence Adsorption Configuration Thermal Desorption Spectrum Surface Unit Cell 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    As a recent review of the density functional theory and its applications, R. O. Jones and O. Gunnarsson: Rev. Mod. Phys. 61, 689 (1989).CrossRefADSGoogle Scholar
  2. 2.
    R. Car and M. Parrinello: Phys. Rev. Lett. 55, 2471 (1985).Google Scholar
  3. 3.
    Y. Morikawa, K. Kobayashi, K. Terakura and S. Blügel: Phys. Rev. B 44, 3459 (1991).Google Scholar
  4. 4.
    K. Kobayashi, Y. Morikawa, K. Terakura and S. Blügel: to be published in Phys. Rev. B.Google Scholar
  5. 5.
    E. Wigner: Phys. Rev. 46, 1002 (1934).Google Scholar
  6. 6.
    G. B. Bachelet, D. R. Hamann and M. Schlüter: Phys. Rev. B 26, 4199 (1982).Google Scholar
  7. 7.
    L. Kleinman and D. M. Bylander: Phys. Rev. Lett. 48, 1425 (1982).Google Scholar
  8. 8.
    S. G. Louie, S. Froyen and M. L. Cohen: Phys. Rev. B 26, 1738 (1982).Google Scholar
  9. 9.
    A. R. Williams and J. Soler: Bull. Am. Phys. Soc. 32, 562 (1987).Google Scholar
  10. 10.
    S. Tanaka, N. Takagi, N. Minami and M. Nishijima: Phys. Rev. B 42, 1868 (1990).Google Scholar
  11. 11.
    G. S. Glander and M. B. Webb: Surf. Sci. 222, 64 (1989).Google Scholar
  12. 12.
    A. J. Smith, W. R. Graham and E. W. Plummer, Surf. Sci. 243, L37(1991).Google Scholar
  13. 13.
    S. Kono: private communications.Google Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1992

Authors and Affiliations

  • Y. Morikawa
    • 1
  • K. Kobayashi
    • 2
  • K. Terakura
    • 1
  1. 1.Institute for Solid State PhysicsUniversity of TokyoMinato-ku, Tokyo 106Japan
  2. 2.National Institute for Research in Inorganic MaterialsTsukuba-shi, Ibaraki 305Japan

Personalised recommendations