Skip to main content
SpringerLink
Log in

LDA and GGA investigations of some ground state properties of aluminium with the all electron MAPW method

  • Published:
The European Physical Journal B - Condensed Matter and Complex Systems Aims and scope Submit manuscript

Abstract

Both in local-density approximation (LDA) and in generalised-gradient approximation (GGA) the electronic structure of Aluminium is evaluated by use of the modified augmented plane wave (MAPW) self-consistent scheme. The LDA based on the exchange correlation functional by Vosko, Wilk and Nusair gives the equilibrium lattice constant in good accord with its experimental value. The hole sheet of the Fermi surface, h 2, is well described by weakly distorted spheres with origin at \((2,0,0)\frac{2\pi} {a}\) and \((1,1,1) \frac{2\pi}{a}\) in the reciprocal lattice. Near and above the equilibrium lattice constant the electronic sheet, e 3, is found to be quite similar to the model originally proposed by Ashcroft. However, even moderate compressions induce a drastic variation.

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. N.W. Ashcroft, Phil. Mag. 8, 2055 (1963)

    Article  ADS  Google Scholar 

  2. W.A. Harrison, Phys. Rev. 118, 1182 (1960)

    Article  ADS  Google Scholar 

  3. C.O. Larson, W.L. Gordon, Phys. Rev. 156, 703 (1967)

    Article  ADS  Google Scholar 

  4. J.R. Anderson, S.S. Lane, Phys. Rev. B 2, 298 (1970)

    Article  ADS  Google Scholar 

  5. P.T. Coleridge, P.M. Holtham, J. Phys. F 7, 1891 (1977)

    Article  ADS  Google Scholar 

  6. W. Joss, R. Monnier, J. Phys. F 10, 9 (1980)

    Article  ADS  Google Scholar 

  7. P.T. Coleridge, J. Phys. F 12, 2563 (1982)

    Article  ADS  Google Scholar 

  8. A. Khein, D.J. Singh, C.J. Umrigar, Phys. Rev. B 51, 4105 (1995)

    Article  ADS  Google Scholar 

  9. S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58, 1200 (1980)

    Article  MathSciNet  ADS  Google Scholar 

  10. J.C. Boettger, S.B. Trickey, Phys. Rev. B 51, 15623 (1995); J.C. Boettger, S.B. Trickey, Phys. Rev. B 53, 3007 (1996)

    Article  ADS  Google Scholar 

  11. H. Bross, G. Bohn, G. Meister, W. Schubö, H. Stöhr, Phys. Rev. B 2, 3098 (1970)

    Article  ADS  Google Scholar 

  12. H. Bross, R. Eder, Phys. Stat. Solidi (b) 144, 175 (1987)

    Article  ADS  Google Scholar 

  13. H. Bross, R. Stryczek, Phys. Stat. Solidi (b) 144, 675 (1987)

    Article  ADS  Google Scholar 

  14. H. Bross, Phys. Stat. Solidi (b) 229, 1359 (2002)

    Article  ADS  Google Scholar 

  15. V.L. Moruzzi, J.F. Janak, A.R. Williams, Calculated Electronic Properties of Metals (Pergamon Press, New York-Toronto-Sydney-Frankfurt-Paris, 1978)

  16. A. Bansil, Solid State Commun. 16, 885 (1975)

    Article  ADS  Google Scholar 

  17. W.R. Fehlner, S.H. Vosko, Can. J. Phys. 54, 2159 (1976)

    Article  ADS  Google Scholar 

  18. W.R. Fehlner, S.B. Nickerson, S.H. Vosko, Solid State Commun. 19, 83 (1976)

    Article  ADS  Google Scholar 

  19. R. Prasad, A. Bansil, Phys. Rev. B 21, 496 (1980)

    Article  ADS  Google Scholar 

  20. H. Bross, unpublished results

  21. J.P. Perdew, in Electronic Structure of Solids 91 edited by P. Ziesche, H. Eschrig (Akademie-Verlag, Berlin, 1991)

  22. J.P. Perdew, K. Burke, E. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  23. D.J. Chadi, M.L. Cohen, Phys. Rev. B 8, 5747 (1973)

    Article  MathSciNet  ADS  Google Scholar 

  24. H.J. Monkhorst, J.D. Pack, Phys. Rev. 13, 5188 (1976)

    Article  MathSciNet  ADS  Google Scholar 

  25. H. Bross, J. Phys. F 8, 2631 (1978)

    Article  ADS  Google Scholar 

  26. L. Hedin, B.I. Lundqvist, J. Phys. C 4, 2064 (1971)

    Article  ADS  Google Scholar 

  27. F.D. Murnagham, Proc. Natl. Acad. Sci. USA 30, 244 (1944); J.C. Boettger, S.B. Trickey, Phys. Rev. B 32, 3391 (1985)

    Article  ADS  Google Scholar 

  28. J. Vallin, M. Mongy, K. Salma, O. Beckman, J. Appl. Phys. 35, 1825 (1964)

    Article  ADS  Google Scholar 

  29. A. Seeger, O. Buck, Z. Naturforsch. a 15, 1056 (1960)

    MathSciNet  ADS  MATH  Google Scholar 

  30. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. B 46, 6671 (1992)

    Article  ADS  Google Scholar 

  31. S. Kurth, J. Perdew, P. Blaha, Inter. J. Quantum Chem. 75, 889 (1999)

    Article  Google Scholar 

  32. Landolt-Börnstein, Volume 13c (Springer Berlin, Heidelberg, New York, Tokyo, 1984), p. 36

  33. B.F. Figgins, G.O. Jones, D.P. Riley, Phil. Mag. 1, 747 (1956)

    Article  ADS  Google Scholar 

  34. J.G. Daunt in Progress in Low Temperature Physics edited by C.J. Gorter (North-Holland Publishing Company Amsterdam, 1964), Vol. 1, p. 210

  35. N.W. Ashcroft, J.W. Wilkins, Phys. Lett. 14, 285 (1965)

    ADS  Google Scholar 

  36. G. Grimvall, Phys. Kondens. Materie 6, 15 (1967)

    ADS  Google Scholar 

  37. Landolt-Börnstein, Volume 13c (Springer Berlin, Heidelberg, New York, 1984), p. 39

  38. T.W. Moore, F. Spong, Phys. Rev. 125, 846 (1962)

    Article  ADS  Google Scholar 

  39. R. Griessen, R.S. Sorbello, Phys. Rev. B 6, 2198 (1972)

    Article  ADS  Google Scholar 

  40. D. Mearns, Phys. Rev. B 38, 5906 (1988)

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Sektion Physik Universität München, Theresienstr. 37IV, 80333, München, Germany

    H. Bross

Authors
  1. H. Bross
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to H. Bross.

Additional information

Received: 17 November 2003, Published online: 2 April 2004

PACS:

71.18. + y Fermi surface: calculations and measurements; effective mass, g factor - 71.20.-b Electron density of states and band structure of crystalline solids

Electronic Supplementary material

10051_2004_73_MOESM1_ESM.pdf

Supplementary material to H. Bross, LDA and GGA investigations of some ground state properties of aluminium with the all electron MAPW method

Rights and permissions

Reprints and permissions

About this article

Cite this article

Bross, H. LDA and GGA investigations of some ground state properties of aluminium with the all electron MAPW method. Eur. Phys. J. B 37, 405–411 (2004). https://doi.org/10.1140/epjb/e2004-00073-5

Download citation

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1140/epjb/e2004-00073-5

Keywords

Search

Navigation