Publication Date

1989

Document Type

Dissertation/Thesis

First Advisor

Benbow, Ralph L.

Degree Name

M.S. (Master of Science)

Department

Department of Physics

LCSH

Transition metals||Energy-band theory of solids||Body-centered cubic metals

Abstract

The purpose of this study is to accurately generate energy-band structures for the body-centered cubic d-band transition metals. A computerized interpolation scheme was used to set up and diagonalize a 31 X 31 model Hamiltonian matrix at points along symmetry lines. The parameters, which reduce this matrix to such low order, were fit well to first-principles eigenvalues in a nonlinear least-squares routine. The energy bands for each metal were calculated on the basis of the parameters which minimized the relative fit error. It was found that the lower energy bands were fit rather well, while the upper bands suffered from spikes and bubbles. Overall, the performance of the model for the range of metals used was very good. A more desirable scheme of symmetrizing factors is needed for this plane-wave set, as well as a gauge of the physical significance of the values of the fit parameters, so that more accurate results to higher energies may be obtained.

Comments

Includes bibliographical references (pages 48-52)

Extent

vi, 52 pages

Language

eng

Publisher

Northern Illinois University

Rights Statement

In Copyright

Rights Statement 2

NIU theses are protected by copyright. They may be viewed from Huskie Commons for any purpose, but reproduction or distribution in any format is prohibited without the written permission of the authors.

Media Type

Text

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