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The Use of the GI Method in Band Calculations on Solids

Goddard, William A., III and O'Keefe, Patricia M. (1971) The Use of the GI Method in Band Calculations on Solids. In: Computational Methods in Band Theory. The IBM Research Symposia Series. Springer US , Boston, MA, pp. 542-569.

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The application of the GI method to band calculations is discussed with primary emphasis on the alkali metals. The GI method goes beyond Hartree-Fock by allowing all orbitals to split, however the total wavefunction is modified so as to retain the correct spin symmetry. We find that the resulting band structure leads to a natural explanation of such puzzling properties as, the magneto-resistance, the prepeaking of the soft X-ray emission spectrum of Li, and the Mott Paradox.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© Plenum Press, New York 1971.
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Series Name:The IBM Research Symposia Series
Record Number:CaltechAUTHORS:20180720-145549591
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:88089
Deposited By: Donna Wrublewski
Deposited On:20 Jul 2018 22:16
Last Modified:16 Nov 2021 00:23

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