ELECTRONIC STRUCTURE OF SCANDIUM
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Date
1972
Journal Title
Journal ISSN
Volume Title
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