Abstract
A discussion is given of a procedure within the framework of the Green’s function (or KKR) method for calculating the perturbations of the energy bands due to deviations from a “muffin-tin” potential. The essential aspect of the approach is the determination of accurate wave functions in practical forms in the regions inside and outside the “muffin-tin” spheres. The forms of the perturbing potential in these regions are also discussed. This procedure was suggested by F. S. Ham and the author who applied it (in low order perturbation theory) to the case of the Mathieu potential.
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References
In this approximate form the potential is spherically symmetric inside non-overlapping spheres centered on the nuclei and constant elsewhere.
An early estimation of these perturbations in Al were given in B. Segall, Phys. Rev. 124, 1797 (1961).
F. S. Ham and B. Segall, Phys. Rev. 124, 1786 (1961).
k. A. R. Williams, Phys. Rev. (to be published).
B. Segall, Phys. Rev. 105, 108 (1957).
H. L. Davis, unpublished.
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© 1971 Plenum Press, New York
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Segall, B. (1971). Calculations with “Non-Muffin Tin” Potentials by the Green’s Function Method. 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_14
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DOI: https://doi.org/10.1007/978-1-4684-1890-3_14
Publisher Name: Springer, Boston, MA
Print ISBN: 978-1-4684-1892-7
Online ISBN: 978-1-4684-1890-3
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