Skip to main content
SpringerLink
Log in

Symmetry and Localization of Crystalline Orbitals

  • Chapter
  • First Online:
Quantum Chemistry of Solids

Part of the book series: Springer Series in Solid-State Sciences ((SSSOL,volume 153))

  • 3145 Accesses

Abstract

The quantum chemistry of solids mainly deals with those physical and chemical properties of solids that depend on the electronic structure.

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 169.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 219.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 219.99
Price excludes VAT (USA)
  • Durable hardcover 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

References

  1. P. Fulde, Electron Correlations in Molecules and Solids, 3rd edn. Springer Series in Solid State Sciences, vol. 100 (Springer, Berlin, 1995)

    Google Scholar 

  2. R.A. Evarestov, V.P. Smirnov, Site Symmetry in Crystals: Theory and Applications, 2nd edn. Springer Series in Solid State Sciences, vol. 108 (Springer, Berlin, 1997)

    Google Scholar 

  3. R.L. Flurry, Symmetry Groups. Theory and Chemical Applications(Prentice-Hall, Englewood Cliffs, 1980)

    Google Scholar 

  4. Bilbao Crystallographic Server. The crystallographic site at the Condensed Matter; Physics Dept. of the University of the Basque Country. http://www.cryst.ehu.es/

  5. A.P. Cracknell, B.L. Davies, S.C. Miller, W.F. Love, Kronecker Product Tables, vol. 1. General Introduction and Tables of Irreducible Representations of Space Groups (IFI/Plenum, New York, 1979)

    Google Scholar 

  6. in International Tables for Crystallography, ed. by T. Hahn, ASpace-group symmetry (Reidel, Dordrecht, 1983, Fifth Edition 2002, Corrected Reprint 2005)

    Google Scholar 

  7. V.R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, N.M. Harrison, CRYSTAL-2003 Users Manual(University of Torino, Torino, 2003). http://www.crystal.unito.it

  8. J.Z.H. Zhang, Theory and Application of Quantum Molecular Dynamics(World Scientific, Singapore, 1999)

    Google Scholar 

  9. G.L. Bir, G.E. Pikus, Symmetry and Strain-induced Effects in Semiconductors(Wiley, New York, 1972)

    Google Scholar 

  10. C. Zicovich-Wilson, R. Dovesi, Int. J. Quant. Chem. 67, 299 (1998)

    Article  Google Scholar 

  11. C. Zicovich-Wilson, R. Dovesi, Int. J. Quant. Chem. 67, 311 (1998)

    Article  Google Scholar 

  12. C.J. Bradley, A.P. Cracknell, The Mathematical Theory of Symmetry in Solids(Clarendon, Oxford, 1972)

    MATH  Google Scholar 

  13. O.V. Kovalev, in Representations of the Crystallographic Space Groups: Irreducible Representations, Induced Representations and Corepresentations, 2nd edn., ed. by H.T. Stokes, D.M. Hatch (Gordon and Breach, Philadelphia, 1993)

    Google Scholar 

  14. I. Shur, J. F. Math. 139, 155 (1911)

    Google Scholar 

  15. G.Ya. Lyubarskii, The Application of Group Theory in Physics(Pergamon, Oxford, 1960)

    Google Scholar 

  16. C.Herring, J. Franklin Inst. 233, 525 (1942)

    Article  MathSciNet  MATH  Google Scholar 

  17. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, J.A.J. Montgomery Jr., J. Comput. Chem. 14, 1347 (1993)

    MATH  Google Scholar 

  18. C. Edmiston, K. Ruedenberg, Rev. Mod. Phys. 35, 457 (1963)

    Article  ADS  MATH  Google Scholar 

  19. J. Pipek, P.G. Mezey, J. Chem. Phys. 90, 4916 (1989)

    Google Scholar 

  20. S.F. Boys, Rev. Mod. Phys. 32, 296 (1960)

    Article  MathSciNet  ADS  Google Scholar 

  21. J. Zak, Phys. Rev. B 23, 2824 (1981)

    Article  MathSciNet  ADS  Google Scholar 

  22. H. Bacry, L. Michel, J. Zak, Lect. Notes Phys. 313, 291 (Springer, Berlin, Heidelberg, 1988)

    Google Scholar 

  23. M. Schütz, G. Hetzer, H.-J. Werner, J. Chem. Phys. 111, 5691 (1999)

    Google Scholar 

  24. V.P. Smirnov, D.E. Usvyat, Phys. Rev. B. 64, 245108 (2001)

    Article  ADS  Google Scholar 

  25. G. Wannier, Phys. Rev. 52, 191 (1937)

    Article  ADS  Google Scholar 

  26. W. Kohn, Phys. Rev. 115, 809 (1959)

    Article  MathSciNet  ADS  MATH  Google Scholar 

  27. J. Des Cloizeaux, Phys. Rev. 135, A698 (1964)

    Article  MathSciNet  Google Scholar 

  28. N. Marzari, D. Vanderbilt, Phys. Rev. B, 56, 12847 (1997)

    Article  ADS  Google Scholar 

  29. V.P. Smirnov, R.A. Evarestov, D.E. Usvyat, Int. J. Quant. Chem. 88, 642 (2002)

    Article  Google Scholar 

  30. B. Sporkmann, H. Bross, Phys. Rev. B. 49, 10869 (1994)

    Article  ADS  Google Scholar 

  31. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999)

    Article  ADS  Google Scholar 

  32. I. Souza, R.M. Martin, N. Marzari, X. Zhao, D. Vanderbilt, Phys. Rev. B. 62, 15505 (2000)

    Article  ADS  Google Scholar 

  33. P.Y. Yu, M. Cardona, Fundamentals of Semiconductors. Physics and Materials Properties, 3rd rev. and enlarged edn. (Springer, Berlin, 2005)

    Google Scholar 

  34. C.M. Zicovich-Wilson, R. Dovesi, V.R. Saunders, J. Chem. Phys. 115, 9708 (2001)

    Google Scholar 

  35. I. Mayer, G. Rather, S. Suhai, Chem. Phys. Lett. 293, 81 (1998)

    Article  ADS  Google Scholar 

  36. R.A. Evarestov, V.P. Smirnov, Phys. Stat. Sol. (b) 180, 411 (1993)

    Article  ADS  Google Scholar 

  37. J. Des Cloizeaux, Phys. Rev. 129, 554 (1963)

    Article  MathSciNet  MATH  Google Scholar 

  38. W. Kohn, Phys. Rev. B 7, 4388 (1973)

    Article  MathSciNet  ADS  Google Scholar 

  39. J.C. Slater, G.F. Koster, Phys. Rev. 94, 1498 (1954)

    Article  ADS  MATH  Google Scholar 

  40. V.P. Smirnov, D.E. Usvyat, Phys. Rev. B 59, 9695 (1999)

    Article  ADS  Google Scholar 

  41. N. Marzari, D. Vanderbilt, in First-Principles Calculations for Ferroelectrics, ed. by R.E. Cohen. AIP Conf. Proc. No 436 (AIP, Woodbury, 1998), p. 146

    Google Scholar 

  42. I. Souza, N. Marzari, D. Vanderbilt, Phys. Rev. B 65, 035109 (2001)

    Article  ADS  Google Scholar 

  43. C.M. Zicovich-Wilson, A. Bert, C. Roetti, R. Dovesi, V.R. Saunders, J. Chem. Phys. 116, 1120 (2002)

    Google Scholar 

  44. A. Bert, M. Llunell, R. Dovesi, C.M. Zicovich-Wilson, Phys. Chem. Chem. Phys. 5, 5319 (2003)

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. St. Petersburg State University Chemistry Department, Stary Peterghof University, Petersburg, Russia

    Dr. Robert A. Evarestov

Authors
  1. Dr. Robert A. Evarestov
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

Copyright information

© 2012 Springer-Verlag Berlin Heidelberg

About this chapter

Cite this chapter

Evarestov, R.A. (2012). Symmetry and Localization of Crystalline Orbitals. In: Quantum Chemistry of Solids. Springer Series in Solid-State Sciences, vol 153. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-30356-2_3

Download citation

  • DOI: https://doi.org/10.1007/978-3-642-30356-2_3

  • Published:

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-30355-5

  • Online ISBN: 978-3-642-30356-2

  • eBook Packages: Physics and AstronomyPhysics and Astronomy (R0)

Publish with us

Policies and ethics

Search

Navigation