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Creators: Das, S. G.; Koelling, D. D.; Mueller, F. M.; Freeman, A. J.
Issue Date: 1972
Publisher: Ohio State University
Abstract: The band structure of scandium is studied on the basis of the SRAPW method and an interpolation scheme which uses the s, p, d type functions in the tight-binding representation. The warped muffin-tin potential was obtained from overlapping charge densities which were derived from the atomic configuration $3d4s^{2}$ with the exchange interaction based on the Slater approximation. The Hamiltonian of the interpolation scheme was parameterized in terms of 16 parameters in a two-center approximation. The results obtained for the total density of states, the factorized d density of states, etc., are in excellent agreement with the experimental results. This research was supported by the AEC, AFOSR and by ARPA through the N.U. Materials Research Center.
Description: Author Institution: Argonne National Laboratory; Argonne National Laboratory, Northwestern University; Argonne National Laboratory, Northwestern University
URI: http://hdl.handle.net/1811/9089
Other Identifiers: 1972-P-6
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