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Pramana

, Volume 42, Issue 5, pp 405–420 | Cite as

Electronic structure of non-magnetic impurities in dilute alloys of Al

  • P Singh
  • S Prakash
Article
  • 20 Downloads

Abstract

The electronic structure of substitutional non-magnetic impurities Cu, Ag, Cd, Mg, Zn, Ga, In, Ge, Si and Sn in Al is studied using density functional theory. A simple physical model is proposed to calculate the effective charges on impurities in trivalent metal Al. A linear relation is found between the effective charges on impurities and impurity vacancy capture radii. The spherical solid model (SSM) is used to account for discrete nature of the host. The impurity-induced change in charge density, scattering phase shifts, host-impurity potential, residual resistivity and impurity self-energy are calculated. Higher order scattering phase shifts are found significant and the host-impurity potential is found proportional to effective charge on impurity in its vicinity. The self-consistently calculated potential is used to calculate the electric field gradients (EFGs) at the first and second nearest neighbours (1NNs, 2NNs) of impurity. The calculated values are in agreement with the experimental results.

Keywords

EFG defects resistivity 

PACS Nos

71.50 71.55 

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References

  1. [1]
    P Hohenberg and W Kohn,Phys. Rev. B136, 864 (1964)CrossRefADSMathSciNetGoogle Scholar
  2. [1a]
    W Kohn and L J Sham,Phys. Rev. A140, 1133 (1965)CrossRefADSMathSciNetGoogle Scholar
  3. [2]
    S Mahajan and S Prakash,Phys. Status. Solidi B119, 381 (1983)CrossRefGoogle Scholar
  4. [3]
    M Manninen and R M Nieminen,J. Phys. F9, 1333 (1979)CrossRefADSGoogle Scholar
  5. [4]
    R M Nieminen and M Pushka,J. Phys. F10, L123 (1980)Google Scholar
  6. [5]
    S Mahajan,Energetics of interstitial and substitutional impurities in metals Thesis, Panjab University, Chandigarh (India) 1984Google Scholar
  7. [6]
    S Prakash,J. Phys. F8, 2497 (1978)CrossRefADSGoogle Scholar
  8. [7]
    S D Raj, J Singh and S Prakash,J. Phys. F12, 1941 (1982)CrossRefADSGoogle Scholar
  9. [8]
    M J Ponnambalam and P Jena,Hyperfine Int. 20, 65 (1984)CrossRefADSGoogle Scholar
  10. [9]
    P Singh, J Singh, S K Rattan and S Prakash,Phys. Rev. B49, 2335 (1994)ADSGoogle Scholar
  11. [10]
    P Singh and S Prakash,Pramana — J. Phys. 41, 239 (1993)ADSGoogle Scholar
  12. [11]
    S Prakash and P Lucasson,J. Phys. F11, 2515 (1981)CrossRefADSGoogle Scholar
  13. [12]
    B Johnsson and N Martensson,Phys. Rev. B21, 4427 (1980)ADSGoogle Scholar
  14. [13]
    Handbook of Chemistry and Physics, The Chemical Rubber Publications, E-76 (1962)Google Scholar
  15. [14]
    W B Pearson,Handbook of lattice spacings and structures of metals and alloys (Pergamon, New York, 1978)Google Scholar
  16. [15]
    R Rizk, P Vajda, F Maury, A Lucasson, P Lucasson, C Dimitrov and O Dimitrov,J. Appl. Phys. 47, 4740 (1976)CrossRefADSGoogle Scholar
  17. [16]
    F Dworschak, C Dimitrov and O Dimitrov,J. Phys. F8, L153 (1978)Google Scholar
  18. [17]
    F Maury, A Lucasson, P Lucasson J Le Herichy, P Vajda, C Dimitrov and O Dimitrov,Radiat Eff. 51, 57 (1980)CrossRefGoogle Scholar
  19. [18]
    F Maury,J. Phys. F14, 1395 (1984) and references thereinCrossRefADSGoogle Scholar
  20. [19]
    P Vashistha and K S Singwi,Phys. Rev. B6, 8756 (1972)Google Scholar
  21. [20]
    M Manninen, R Nieminen, P Haützarvi and J M Arpponen,Phys. Rev. B12, 4012 (1975)ADSGoogle Scholar
  22. [21]
    C A Sholl and P V Smith,J. Phys. F8, 775 (1978)CrossRefADSGoogle Scholar
  23. [22]
    J Deutz, P H Dederichs and R Zeller,J. Phys. F11, 1787 (1981)CrossRefADSGoogle Scholar
  24. [23]
    N Singh, J Singh and S Prakash,Phys. Status Solidi B79, 787 (1977) and the references thereinCrossRefGoogle Scholar
  25. [24]
    S Prakash, J Singh and S K Rattan,Phys. Rev. B48, 6927 (1993)ADSGoogle Scholar
  26. [25]
    M H Cohen and F Reif,Solid State Phys. 5, 321 (New York, Academic Press, 1957)Google Scholar
  27. [26]
    P L Sagalyn and M N Alexander,Phys. Rev. B15, 5581 (1977)ADSGoogle Scholar
  28. [27]
    B Pal, S Mahajan, S D Raj, J Singh and S Prakash,Phys. Rev. B30, 3191 (1984)ADSGoogle Scholar
  29. [28]
    S Mahajan, B Pal and S Prakash,Physica B132, 61 (1985)Google Scholar
  30. [29]
    J Singh, S K Rattan and S Prakash,Phys. Rev. B38, 10440 (1988)ADSGoogle Scholar

Copyright information

© the Indian Academy of Sciences 1994

Authors and Affiliations

  • P Singh
    • 1
  • S Prakash
    • 1
  1. 1.Department of PhysicsPanjab UniversityChandigarhIndia

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