Skip to main content
SpringerLink
Log in

Pseudopotential Calculations of Structural Properties of Solids

  • Published:
MRS Online Proceedings Library Aims and scope

Abstract

Through the development of a total energy pseudopotential approach, it has become possible to compute structural, electronic, and vibrational properties of solids using only the atomic numbers and atomic masses of the constituent atoms as input. The method has been applied to semiconductors, insulators, and metals; and agreement with experiment for most properties is usually within a few percent.

Applications include the determination of lattice constants for specific structural phases, properties of structural phase transitions, cohesive energies, bulk moduli, lattice vibrational spectra, electron-lattice interaction parameters, and electronic and superconducting properties. A recent example is the prediction of superconductivity in highly condensed hexagonal silicon which was subsequently found experimentally.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. E. Fermi, Nuovo Cimento 11, 157 (1934).

    Article  CAS  Google Scholar 

  2. M. L. Cohen, Am J. Phys. 52, 695 (1984).

    Article  CAS  Google Scholar 

  3. J. C. Phillips and L. Kleinman, Phys. Rev. 116, 287 (1959).

    Article  CAS  Google Scholar 

  4. M. L. Cohen and V. Heine, Solid State Phys. 24, 37 (1970).

    Article  CAS  Google Scholar 

  5. J. R. Chelikowsky and M. L. Cohen, Handbook on Semiconductors, ed. W. Paul, Vol. 1 (Amsterdam, 1982), p. 219.

  6. T. K. Bergstresser and M. L. Cohen, Phys. Rev. 141, 789 (1966).

    Article  Google Scholar 

  7. T. Starkloff and J. D. Joannopoulos, Phys. Rev. B 16, 5212 (1977).

    Article  CAS  Google Scholar 

  8. A. Zunger and M. L. Cohen, Phys. Rev. B 18, 5449 (1978).

    Article  CAS  Google Scholar 

  9. G. Kerker, J. Phys. C 13, L189 (1980).

    Article  CAS  Google Scholar 

  10. G. B. Bachelet, D. R. Hamann, and M. Schluter, Phys. Rev. B 26, 4199 (1982).

    Article  CAS  Google Scholar 

  11. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).

    Article  CAS  Google Scholar 

  12. M. T. Yin and M. L. Cohen, Phys. Rev. B 25, 7403 (1982).

    Article  CAS  Google Scholar 

  13. J. Ihm, A. Zunger, and M. L. Cohen, J. Phys. C 12, 4401 (1979).

    Article  Google Scholar 

  14. W. Kohn and L. J. Sham, Phys. Rev. 140, A1333 (1965).

    Article  Google Scholar 

  15. C. S. Wang and W. E. Pickett, Phys. Rev. Lett. 51, 597 (1983).

    Article  CAS  Google Scholar 

  16. M. S. Hybertsen and S. G. Louie, Phys. Rev. Lett. 55, 1418 (1985).

    Article  CAS  Google Scholar 

  17. M. L. Cohen, Phys. Reports 110, 293 (1984); Proceedings of the International School of Physics “Enrico Fermi,” Course LXXXIX, (North Holland, Amsterdam, 1985), p. 16.

    Article  CAS  Google Scholar 

  18. M. L. Cohen and S. G. Louie, Ann. Rev. Phys. Chem., 35, 537 (1984); M. L. Cohen, Advances in Electronics and Electron Physics, ed. L. Marton and C. Marton (New York, 1980), p. 1.

    Article  CAS  Google Scholar 

  19. J. P. Walter and M. L. Cohen, Phys. Rev. B 4, 1877 (1971).

    Article  Google Scholar 

  20. J. C. Phillips, Bonds and Bands in Semiconductors (New York, Academic, 1973).

    Google Scholar 

  21. M. T. Yin and M. L. Cohen, Phys. Rev. Lett 45, 1004 (1980).

    Article  CAS  Google Scholar 

  22. K. J. Chang and M. L. Cohen, Phys. Rev. B 31, 7819 (1985).

    Article  CAS  Google Scholar 

  23. M. T. Yin and M. L. Cohen, Phys. Rev. B 26, 3259 (1982).

    Article  CAS  Google Scholar 

  24. S. Froyen and M. L. Cohen, Phys. Rev. B 28, 3258 (1983).

    Article  CAS  Google Scholar 

  25. K. Kunc and R. M. Martin, Phys. Rev. Lett. 48, 406 (1982).

    Article  CAS  Google Scholar 

  26. M. T. Yin and M. L. Cohen, Phys. Rev. B 24, 6121 (1981).

    Article  CAS  Google Scholar 

  27. M. T. Yin and M. L. Cohen, Phys. Rev. Lett. 50, 2006 (1983).

    Article  CAS  Google Scholar 

  28. R. Biswas, R. Martin, R. J. Needs, O. H. Nielsen, Phys. Rev. B 30, 3210 (1984).

    Article  CAS  Google Scholar 

  29. M. T. Yin, Proceedings of the 17th International Conference on the Physics of Semiconductors, 1984 (Springer, New York, 1985), p. 927.

    Google Scholar 

  30. K. J. Chang and M. L. Cohen, Solid State Comm. 50, 487 (1984).

    Article  CAS  Google Scholar 

  31. K. J. Chang and M. L. Cohen, Phys. Rev. B 30, 4774 (1984).

    Article  CAS  Google Scholar 

  32. S. Froyen and M. L. Cohen, Phys. Rev. B 29, 3770 (1984).

    Article  CAS  Google Scholar 

  33. J. R. Chelikowsky and S. G. Louie, Phys. Rev. B 29, 3470 (1984).

    Article  CAS  Google Scholar 

  34. M. Hanfland, K. Syassen, S. Fahy, S. G. Louie, and M. L. Cohen, Phys. Rev. B 31, 6896 (1985).

    Article  CAS  Google Scholar 

  35. A. F. Gronvharov, I. N. Makarenko, and S. M. Stishov, J.E.T.P. Lett. 41, 184 (1985).

    Google Scholar 

  36. P. K. Lam and M. L. Cohen, Phys. Rev. B 27, 5986 (1983).

    Article  CAS  Google Scholar 

  37. P. K. Lam and M. L. Cohen, Phys. Rev. B 25, 6139 (1982).

    Article  CAS  Google Scholar 

  38. M. Y. Chou, P. K. Lam, and M. L. Cohen, Solid State Comm. 42, 861 (1982).

    Article  CAS  Google Scholar 

  39. P. K. Lam, M. Y. Chou, and M. L. Cohen, J. Phys. C 17, 2065 (1984).

    Article  CAS  Google Scholar 

  40. M. Y. Chou and M. L. Cohen, to be published.

  41. W. Maysenholder, S. G. Louie, and M. L. Cohen, Phys. Rev. B 31, 1817 (1985).

    Article  CAS  Google Scholar 

  42. M. M. Dacorogna, P. K. Lam, and M. L. Cohen, Phys. Rev. Lett. 55, 837 (1985).

    Article  CAS  Google Scholar 

  43. W. L. McMillan, Phys. Rev. 167, 331 (1968).

    Article  CAS  Google Scholar 

  44. P. B. Allen and B. Mikovic, Solid State Phys. 32, 1 (1982).

    Google Scholar 

  45. J. Wittig, Z. Phys. 195, 215 (1966).

    Article  CAS  Google Scholar 

  46. K. J. Chang, M. M. Dacorogna, M. L. Cohen, J. M. Mignot, G. Chouteau, and G. Martinez, Phys. Rev. Lett. 54, 2375 (1985).

    Article  CAS  Google Scholar 

  47. M. M. Dacorogna, K. J. Chang, and M. L. Cohen, Phys. Rev. B 32, 1853 (1985).

    Article  CAS  Google Scholar 

  48. H. Olijnyk, S. K. Sikka, and W. B. Holzapfel, Phys. Lett. 103A, 137 (1984).

    Article  CAS  Google Scholar 

  49. J. Z. Hu and I. L. Spain, Solid State Comm. 51, 263 (1984).

    Article  CAS  Google Scholar 

  50. K. J. Chang and M. L. Cohen, Phys. Rev. B 30, 5376 (1984).

    Article  CAS  Google Scholar 

  51. R. Needs and R. M. Martin, Phys. Rev. B 30, 5390 (1984).

    Article  CAS  Google Scholar 

  52. M. L. Cohen and P. W. Anderson, Superconductivity in d- and f-band Metals, ed. D. H. Douglass (AIP, New York, 1972), p. 17.

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Physics, University of California, and Materials and Molecular, Research Division, Lawrence Berkeley Laboratory, Berkeley, CA, 94720, USA

    Marvin L. Cohen

Authors
  1. Marvin L. Cohen
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Cohen, M.L. Pseudopotential Calculations of Structural Properties of Solids. MRS Online Proceedings Library 63, 107–115 (1985). https://doi.org/10.1557/PROC-63-107

Download citation

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1557/PROC-63-107

Search

Navigation