Single-Particle States in Many-Body Systems

  • Seb Doniach
Part of the The IBM Research Symposia Series book series (IRSS)


Relaxation of the wavefunctions of electrons in the region of a hole formed in an interband transition in a solid leads to a shift of the interband transition energy relative to that which would be predicted by a band structure calculation fit to fermi surface parameters. The theory of this relaxed orbital correction (ROC) is set up in terms of a Slater Koster model in which relaxed atomic and molecular cluster energies are introduced as parameters. Using this model a sum rule is found which gives the effect of band structure on the ROC for a core state hole. A perturbation theory is made of the effects of hole recoil for valence or d-band holes.


Core State Ground State Configuration Orbital Correction Interband Transition Energy Core State Hole 
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References and footnotes

  1. 1).
    L. Hedin and B. Johannson, J. Phys. C. (Phys. Soc. London) Ser. 2 Vol. 2, 1336 (1969) and references given therein.Google Scholar
  2. 2).
    See, however, the discussion by Prof. Slater at this conference.Google Scholar
  3. 3).
    J. C. Slater MIT semi-annual progress report #71 (Solid state and molecular theory group) July 15, 1969.Google Scholar
  4. 4).
    W. Kohn and L. J. Sham Phys. Rev. 140 All33 (65).Google Scholar
  5. 5).
    These corrections should not be confused with the “KoopmanTs corrections” introduced by Hermann, Ortenberger and Van Dyke to account for the breakdown of Koopman’s theorem on using a free-electron exchange (ρl/3 law) within the context of a frozen orbital treatment.Google Scholar
  6. 6).
    F. Hermann, I. B. Ortenburger, J. P. Van Dyke, Intl. J. Quantum Chemistry III S. 827 (70).Google Scholar
  7. 7).
    J. C. Slater and G. F. Koster, Phys. Rev. 94, 1498 (54).Google Scholar
  8. 8).
    G. F. Koster and J. C. Slater, Phys. Rev. 96, 1208 (55).Google Scholar
  9. 9).
    S. Doniach and M. Sunjic, J. Phys. C. (Phys. Soc. London) 3, 284 (1970).Google Scholar
  10. 10).
    S. Doniach, Phys. Rev., submitted for publication.Google Scholar
  11. 11).
    R. Harris, J. Phys. C. (Phys. Soc. London) 172 (1970).Google Scholar
  12. 12).
    I am grateful to David Beaglehole for pointing out to me that this effect was discussed by J. Friedel, Proc. Phys. Soc. (London), B65, 769 (1952) who estimated that ERQC is of order 0.5 ev for d-band holes in Cu.Google Scholar

Copyright information

© Plenum Press, New York 1971

Authors and Affiliations

  • Seb Doniach
    • 1
  1. 1.Department of PhysicsStanford UniversityUSA

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