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Il Nuovo Cimento D

, Volume 1, Issue 6, pp 789–801 | Cite as

The pseudopotential of heavy alkali metals: Nonlocality and d-level effects on the structure stability

  • F. Bonsignori
  • A. Magnaterra
Article
  • 19 Downloads

Summary

The pseudopotential and energy-wavenumber characteristic for the heavy alkali metals are calculated, by using a full nonlocal treatment of the Heine-Animalu-Abarenkov model potential; the s-d hybridization is also taken into account in Harrison’s scheme for transition metals. Results are used to calculate the total energy; the b.c.c. structure is found to have the lowest energy.

Keywords

Model Potential Dielectric Function Tufa Conduction State Simple Metal 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Riassunto

Si calcolano lo pseudopotenziale e la funzione caratteristica energia-numero d’onda per i metalli alcalini pesanti, tramite una trattazione completamente non locale del potenziale modello di Heine-Animalu-Abarenkov; si tiene conto anche dell’ibridizzazione s-d nello schema di Harrison per i metalli di transizione. I risultati sono utilizazati per calcolare l’energia totale; si trova che l’energia minima compete alla struttura b.c.c.

Резюме

Вычисяются псевдопотенциал и характеристицеские функции энергии и волнобго числа для тяжелых шелочных металлов, исполБзуя поностБю нелокалБное рассмотрение для моделБного потенциала Хайна-Анималу-Абаренкова. Учитывается s-d гибридизация в схеме Харрисона для переходных меаллов. Полупенные рызулитаты исполщзуются для вычисления полной энергии; получено, что минималщная полная энергия соответствует структуре b.c.c.

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References

  1. (1).
    V. Heine and D. Weaire: Solid State Phys., 24, 249 (1970).Google Scholar
  2. (2).
    C. M. Bertoni, O. Bisi and F. Nizzoli: Phys. Lett. A, 47, 466 (1974).CrossRefADSGoogle Scholar
  3. (3).
    C. M. Bertoni, V. Bortolani, C. Calandra and F. Nizzoli: J. Phys. F, 4, 19 (1974).CrossRefADSGoogle Scholar
  4. (4).
    V. Bortolani and G. Pizzichini: Phys. Rev. Lett., 22, 840 (1969).CrossRefADSGoogle Scholar
  5. (5).
    M. Coulthard: J. Phys. C, 3, 820 (1970).CrossRefADSGoogle Scholar
  6. (6).
    V. Bortolani and C. Calandra: Phys. Rev. B, 1, 2405 (1970); V. Bortolani and G. Giunchi: J. Phys. F, 6, 1269 (1976).CrossRefADSGoogle Scholar
  7. (7).
    V. Heine and I. V. Abarenkov: Philos. Mag., 9, 451, (1964); I. V. Abarenkov and V. Heine: Philos. Mag., 12, 529 (1965).CrossRefADSGoogle Scholar
  8. (8).
    A. O. E. Animalu and V. Heine: Philos. Mag., 12, 1249 (1965).CrossRefADSGoogle Scholar
  9. (9).
    A. O. E. Animalu: Proc. R. Soc. London Ser. A, 294, 376 (1966).CrossRefADSGoogle Scholar
  10. (10).
    V. G. Vaks and A. V. Trefilov: Sov. Phys. Solid State, 19, 139 (1977).Google Scholar
  11. (11).
    R. W. Shaw Jr.: J. Phys. C, 2, 2335 (1969), and Thesis, Stanford University (1968).CrossRefADSGoogle Scholar
  12. (12).
    J. W. Moriarty: Phys. Rev. B, 1, 1363 (1970); 6, 1239, 4445 (1972); 8, 1338 (1973).CrossRefADSGoogle Scholar
  13. (13).
    J. W. Moriarty: Phys. Rev. B, 10, 3075 (1974).CrossRefADSGoogle Scholar
  14. (14).
    W. A. Harrison: Phys. Rev., 181, 1036 (1969).CrossRefADSGoogle Scholar
  15. (15).
    F. S. Ham: Phys. Rev., 128, 2524 (1962).MATHCrossRefADSGoogle Scholar
  16. (16).
    F. Herman and S. Skillman: Atomic Structure Calculations (Englewood Cliffs, N. J., 1963).Google Scholar
  17. (17).
    W. A. Harrison: Pseudopotentials in the Theory of Metals (New York, N. Y., 1966).Google Scholar
  18. (18).
    P. Vashishta and K. S. Singwi: Phys. Rev. B, 6, 875 (1972).CrossRefADSGoogle Scholar
  19. (19).
    A. O. E. Animalu, F. Bonsignori and V. Bortolani: Nuovo Cimento B, 44, 159 (1966).CrossRefADSGoogle Scholar
  20. (20).
    F. Bonsignori and A. Magnaterra: Ann. Univ. Ferrara, Sez. XIV, 2, 119 (1981).Google Scholar
  21. (21).
    M. L. Cohen and V. Heine: Solid State Phys., 24, 37 (1970).CrossRefGoogle Scholar
  22. (22).
    R. Pick: J. Phys. (Paris), 28, 539 (1967).Google Scholar
  23. (23).
    T. Schneider and E. Stoll: Phys. Lett. A, 24, 258 (1967).CrossRefADSGoogle Scholar
  24. (24).
    A. Blandin, J. Friedel and G. Saada: J. Phys. (Paris), 27, 128 (1966).CrossRefGoogle Scholar
  25. (25).
    R. W. Shaw Jr. and R. Pynn: J. Phys. C, 2, 2071 (1969).CrossRefADSGoogle Scholar

Copyright information

© Società Italiana di Fisica 1982

Authors and Affiliations

  • F. Bonsignori
    • 1
    • 2
  • A. Magnaterra
    • 3
    • 4
  1. 1.Istituto di Fisica dell’UniversitàBolognaItalia
  2. 2.Unità di BolognaGruppo Nazionale di Struttura della MateriaItalia
  3. 3.Istituto di Fisica dell’UniversitàFerraraItalia
  4. 4.Unità di FerraraGruppo Nazionale di Struttura della MateriaItalia

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