Abstract
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.
Research supported by Army Research Office, Durham and by ARPA through the Center for Materials Research at Stanford Uiversity.
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References and footnotes
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See, however, the discussion by Prof. Slater at this conference.
J. C. Slater MIT semi-annual progress report #71 (Solid state and molecular theory group) July 15, 1969.
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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.
F. Hermann, I. B. Ortenburger, J. P. Van Dyke, Intl. J. Quantum Chemistry III S. 827 (70).
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S. Doniach and M. Sunjic, J. Phys. C. (Phys. Soc. London) 3, 284 (1970).
S. Doniach, Phys. Rev., submitted for publication.
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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.
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© 1971 Plenum Press, New York
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Doniach, S. (1971). Single-Particle States in Many-Body Systems. In: Marcus, P.M., Janak, J.F., Williams, A.R. (eds) Computational Methods in Band Theory. The IBM Research Symposia Series. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-1890-3_42
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DOI: https://doi.org/10.1007/978-1-4684-1890-3_42
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