Skip to main content
SpringerLink
Log in

Ab Initio Embedded-Cluster Models of Local Defects in Crystals

  • Chapter
Cluster Models for Surface and Bulk Phenomena

Part of the book series: NATO ASI Series ((NSSB,volume 283))

Abstract

In spite of the fact that several ab-initio schemes for the treatment of local defects in otherwise perfect crystals are becoming operational,1–6 this area of research is still, in a sense, in its infancy. Providing a proper physical description of the problem, formulating suitable approximations, implementing powerful algorithms, interpreting correctly the results of the calculations are challenges to workers active in the field. The present contribution considers some general aspects of this problem, and is divided in two parts.

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

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 84.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 109.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. A. B. Kunz and D. L. Klein, Phys. Rev. B 17:4614 (1978).

    Article  CAS  Google Scholar 

  2. J. M. Pandey and J. M. Vail, Phys. Rev. B 38:1058 (1988);

    Article  Google Scholar 

  3. J. H. Harding, A. H. Harker, P. B. Keegstra, R. Pandey, J. M. Vail, and C. Woodward, Physica B 131:151 (1985);

    Article  CAS  Google Scholar 

  4. A. B. Kunz and J. M. Vail, Phys. Rev. B 38:1058 (1988).

    Article  Google Scholar 

  5. J. L. Whitten and T. A. Pakkanen, Phys. Rev. B 21:4357 (1980);

    Article  CAS  Google Scholar 

  6. J. L. Whitten, Phys. Rev. B 24:1810 (1981).

    Article  CAS  Google Scholar 

  7. Z. Barandiarán and L. Seijo. J. Chem. Phys. 89:5739 (1988); L. Seijo and Z. Barandiarán, Rep. Mol. Theory, Special issue on Molecular Embedding, P.R. Surjan Ed., in press.

    Article  Google Scholar 

  8. B. Kirtman and C. de Melo, J. Chem. Phys. 75:4592 (1981);

    Article  CAS  Google Scholar 

  9. M. Matos, B. Kirtman, and C. de Melo, J. Chem.Phys. 88: 1019 (1988).

    Article  CAS  Google Scholar 

  10. C. Pisani, R. Dovesi, R. Nada, and L. N. Kantorovich, J. Chem. Phys. 92:7448 (1990).

    Article  Google Scholar 

  11. C. R. A. Catlow and W. C. Mackrodt (eds), Computer Simulation of Solids, Lecture Notes in Physics, Vol. 166 (Springer Verlag, Berlin, 1982);

    Google Scholar 

  12. C. R. A. Catlow, R. James, W. C. Mackrodt, and R. F. Stewart, Phys. Rev. B 25:1006 (1982).

    Article  CAS  Google Scholar 

  13. C. Pisani, R. Dovesi, and C. Roetti, Hartree-Fock ab initio treatment of Crystalline Systems, Lecture Notes in Chemistry, Vol. 48 (Springer Verlag, Berlin, 1988);

    Book  Google Scholar 

  14. R. Dovesi, C. Pisani, C. Roetti, M. Causa’, and V. R. Saunders, QCPE Program No. 577, Indiana University, Bioomington, Indiana (1988).

    Google Scholar 

  15. K. J. Chang, S. Froyen, and M. L. Cohen, J. Phys. C 12:44 09 (1983).

    Google Scholar 

  16. P. Blaha, K. Schwarz, and P. Herzig, Phys. Rev. Lett. 54: 1192 (1985).

    Article  CAS  Google Scholar 

  17. G. F. Koster and J. C. Slater, Phys. Rev. 95:1167 (1954);

    Article  Google Scholar 

  18. J. Callaway, J. Math. Phys. (New York) 5:783 (1964):

    Article  Google Scholar 

  19. J. Bernholc and S. T. Pantelides, Phys. Rev. B 18:1780 (1978);

    Article  CAS  Google Scholar 

  20. J. Bernholc, N. O. Lipari and S. T. Pantelides. Phys. Rev. B 21:3545 (1980);

    Article  CAS  Google Scholar 

  21. U. Lindefeit and A. Zunger, Phys. Rev. B 24:5913 (1981);

    Article  Google Scholar 

  22. U. Lindefeit and A. Zunger, Phys. Rev. B 26:846 (1982).

    Article  Google Scholar 

  23. P. O. Löwdin, in Density Matrices and Density Functionais, R. Erdahl and V. H. Smith Eds (Reidel, Dordrecht, 1987), 21.

    Chapter  Google Scholar 

  24. R. McWeeny, Rev. Mod. Phys. 32:335 (1965);

    Article  Google Scholar 

  25. R. McWeeny, Methods _of Molecular Quantum Mechanics (Academic Press, London, 1989).

    Google Scholar 

  26. S. Huzinaga, D. Williams, and A. A. Cantu, Adv. Quantum Chem. 7:187 (1973).

    Article  CAS  Google Scholar 

  27. T. L. Gilbert, Phys. Rev. A 6:580 (1972);

    Article  Google Scholar 

  28. T. L. Gilbert, J. Chem. Phys. 60: 3835 (1974).

    Article  CAS  Google Scholar 

  29. W. H. Adams, J. Chem. Phys. 34:89 (1961);

    Article  CAS  Google Scholar 

  30. W. H. Adams, J. Chem. Phys. 42:4030 (1965).

    Article  CAS  Google Scholar 

  31. C. S. Nichols, C. G. Van de Walle, and S. T. Pantelides, Phys. Rev. B 40:5484 (1989).

    Article  CAS  Google Scholar 

  32. Y. Bar-Yam and J. D. Joannopoulos, Phy. Rev. B 30:1844 (1984).

    Article  CAS  Google Scholar 

  33. M. J. Norgett, Harwell Report No. AERE-R.7650 (1974).

    Google Scholar 

  34. M. Leslie, Program CASCADE,S.E.R.C. Daresbury Lab. Internal Report, DL/SCI/TM31T. (1982).

    Google Scholar 

  35. C. Pisani, R. Orlando, and R. Nada, Rev. Sol. St. Sci., special issue on Quantum Mechanical Cluster Calculations in Solid State Studies, in press.

    Google Scholar 

  36. R. Colle and O. Salvetti, Theor. Chim. Acta 37:329 (1975);

    Article  CAS  Google Scholar 

  37. R. Colle and O. Salvetti, Theor. Chim. Acta 53:55 (1979);

    Article  CAS  Google Scholar 

  38. J. P. Perdew, Phys. Rev. B 33:8822 (1986);

    Article  Google Scholar 

  39. J. P. Perdew, Phys. Rev. B 34:7406 (1986).

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Dipartimento di Chimica Inorganica, Chimica Fisica e Chimica dei Materiali, Universita’ degli Studi di Torino, Via Giuria 5, I-10125, Torino, Italy

    C. Pisani, R. Orlando & R. Nada

  2. The Royal Institution of Great Britain, 21 Albermarle Street, London, W1X 4BS, UK

    C. Pisani, R. Orlando & R. Nada

Authors
  1. C. Pisani
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. R. Orlando
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. R. Nada
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Università di Milano, Milano, Italy

    Gianfranco Pacchioni

  2. IBM Research Division, Almaden Research Center, San Jose, California, USA

    Paul S. Bagus

  3. Centro Informazioni Studi Esperienze (CISE), Milano, Italy

    Fulvio Parmigiani

Rights and permissions

Reprints and permissions

Copyright information

© 1992 Plenum Press, New York

About this chapter

Cite this chapter

Pisani, C., Orlando, R., Nada, R. (1992). Ab Initio Embedded-Cluster Models of Local Defects in Crystals. In: Pacchioni, G., Bagus, P.S., Parmigiani, F. (eds) Cluster Models for Surface and Bulk Phenomena. NATO ASI Series, vol 283. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-6021-6_41

Download citation

  • DOI: https://doi.org/10.1007/978-1-4684-6021-6_41

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4684-6023-0

  • Online ISBN: 978-1-4684-6021-6

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation