Advertisement

Computer Calculations of Dynamical Surface Properties of Crystals

  • E. W. de Wette

Abstract

This paper reviews the results of numerical studies of surface properties of crystals based on the use of realistic interatomic potentials. These studies involve detailed calculations of static, dynamical, thermodynamic and scattering properties of noble gas and ionic crystals, systems for which rather realistic interatomic (interionic) potentials are available. The results show that, although in a sense one studies model systems, a wealth of new and detailed information can be obtained, which goes significantly beyond what can be found with analytic methods. Moreover, it is precisely this detailed information that is needed for detailed comparison with experimental results. In a sense, calculations of this type might be called computer experiments: If one relies on the theory to give an adequate description of the phenomena, if the interatomic potential that is used is reasonably reliable, and if unnecessary approximations are avoided, then one can expect the calculations, in principle, to yield all the details of the phenomena. A comparison with experiment will then provide a test, both for the underlying theory and for the details of the interaction potential.

Keywords

Surface Mode Lattice Dynamic Irreducible Element Bulk Band Frequency Distribution Function 
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.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    R. E. Allen, G. P. Alldredge, and F. W. deWette, “Studies of Vibrational Surface Modes. I. General Formulation.” Phys. Rev. B 4, 1648 (1971).ADSCrossRefGoogle Scholar
  2. 2.
    A. Rahman, Phys. Rev. 136, A405 (1964).ADSCrossRefGoogle Scholar
  3. 3.
    R. E. Allen, F. W. deWette and A. Rahman, Phys. Rev. 179, 887 (1969).ADSCrossRefGoogle Scholar
  4. 4.
    R. E. Allen, G. P. Alldredge, and F. W. de Wette, “Studies of Vibrational Surface Modes. II. Monatomic fcc Crystals”, Phys. Rev. B 4, 1661 (1971).ADSCrossRefGoogle Scholar
  5. 5.
    G. P. Alldredge, R. E. Allen, and F. W. deWette, “Studies of Vibrational Surface Modes. III. Effect of an Adsorbed Layer”. Phys. Rev. B 4, 1682 (1971).ADSCrossRefGoogle Scholar
  6. 6.
    R. E. Allen and F. W. deWette, J. Chem. Phys. 51, 4820 (1969).ADSCrossRefGoogle Scholar
  7. 7.
    R. E. Allen and F. W. deWette, Phys. Rev. 179, 873 (1969);ADSCrossRefGoogle Scholar
  8. 7a.
    R. E. Allen and F. W. deWette, Phys. Rev. 188, 1320 (1969).ADSCrossRefGoogle Scholar
  9. 8(a).
    Recent measurements of the Debye-Weller factor have been carried out by: E. R. Jones, J. T. McKinney, and M. B. Webb, Phys. Rev. 151, 476 (1966),ADSCrossRefGoogle Scholar
  10. 8(b).
    H. B. Lyon and G. A. Somorjai, J. Chem. Phys. 44, 3707 (1966),ADSCrossRefGoogle Scholar
  11. 8(c).
    R. M. Goodman, H. H. Farrell, and G. A. Somorjai, J. Chem. Phys. 48, 1046 (1960),ADSCrossRefGoogle Scholar
  12. 8(d).
    J. M. Morabito, R. F. Steiger, and G. A. Somorjai, Phys. Rev. 179, 638 (1969),ADSCrossRefGoogle Scholar
  13. 8(e).
    D. Tabor and J. Wilson, Surface Science 20, 203 (1970).ADSCrossRefGoogle Scholar
  14. 9.
    R. F. Wallis, in The Structure and Chemistry of Solid Surfaces, edited by G. A. Somorjai (John Wiley, New York 1969).Google Scholar
  15. 10.
    R. Kaplan and G. A. Somorjai, “Low Temperature LEED Study of the (110) Surface of Chromium”, Solid State Comm. 9, 505 (1971).ADSCrossRefGoogle Scholar
  16. 11.
    R. Fuchs and K. L. Kliewer, Phys. Rev. 140, A 2076 (1965).ADSGoogle Scholar
  17. 12.
    A. A. Lucas, J. Chem. Phys. 48, 3156 (1968).ADSCrossRefGoogle Scholar
  18. 13.
    S. Y. Tong and A. A. Maradudin, Phys. Rev. 181, 1318 (1969).ADSCrossRefGoogle Scholar
  19. 14.
    T. S. Chen, R. E. Allen, G. P. Alldredge, and F. W. deWette, Solid State Comm. 8, 2105 (1970).ADSCrossRefGoogle Scholar
  20. 15.
    T. S. Chen, G. P. Alldredge, F. W. deWette, and R. E. Allen, “Surface and Pseudo-Surface Modes in Ionic Crystals”, Phys. Rev. Letters 26, 1543 (1971).ADSCrossRefGoogle Scholar
  21. 16.
    T. S. Chen, G. P. Alldredge, F. W. DeWette, and R. E. Allen, “Surface Thermodynamic Functions for NaCl”, J. Chem. Phys. 55, 3121 (1971).ADSCrossRefGoogle Scholar
  22. 17.
    R. E. Schmunk and D. R. Winder, J. Phys. Chem. Solids, 31, 131 (1970).ADSCrossRefGoogle Scholar
  23. 18.
    J. A. Morrison and D. Patterson, Trans. Farad. Soc. 52, 764 (1956).CrossRefGoogle Scholar
  24. 19.
    J. H. Barkman, R. L. Anderson, and T. E. Brackett, J. Chem. Phys. 42, 1112 (1965).ADSCrossRefGoogle Scholar

References

  1. 1.
    N. D. Mermin, Phys. Rev. 176, 250 (1968).ADSCrossRefGoogle Scholar
  2. 2.
    F. W. de Wette and R. E. Allen, Phys. Rev. 187, 878 (1969).ADSCrossRefGoogle Scholar
  3. 3.
    H. Boersch, J. Geiger, and W. Stickel, Phys. Rev. Lett., 17 379 (1966).ADSCrossRefGoogle Scholar
  4. 4.
    T. Fujiwara and K. Ohtaka, J. Phys. Soc. Japan, 24, 1326 (1968).ADSCrossRefGoogle Scholar
  5. 5.
    J. B. Chase and K. L. Kliewer, Phys. Rev. B2, 4389 (1970).ADSGoogle Scholar
  6. 6.
    H. Ibach, Phys. Rev. Lett., 24, 1416 (1970).ADSCrossRefGoogle Scholar
  7. 7.
    K. H. Rieder and E. M. Hbrl, Phys. Rev. Lett., 20 209 (1968).ADSCrossRefGoogle Scholar
  8. 8.
    J. H. Barkman, R. L. Anderson, and T. E. Brackett, J. Chem. Phys. 42, 1112 (1965).ADSCrossRefGoogle Scholar

Copyright information

© Plenum Press, New York 1972

Authors and Affiliations

  • E. W. de Wette
    • 1
  1. 1.The University of Texas at AustinAustinUSA

Personalised recommendations