Author Type

Graduate Student

Date of Award

1993

Document Type

Thesis

Publication Status

Version of Record

Submission Date

October 2026

Abstract

In this dissertation, multiple scattering theory (MST) plays a fundamental role. It is applied to develop the electronic structure calculation techniques for ordered solids, single impurities and binary alloys. The most accurate fast-band-theory technique based on the MST is the quadratic Korringa-Kohn-Rostoker (QKKR) method. A method for carrying out the self-consistent QKKR calculation for ordered compounds is derived and applied to palladium hydride. The application of the QKKR method to single impurity problems is also examined. In order to study phase diagrams of binary alloys, a new approach, called the embedded cluster Monte Carlo (ECMC) method, is developed. It is used to calculate the miscibility gap in the Pd-Rh alloy phase diagram to an accuracy that has never before been achieved. A non-magnetic calculation for Cu-Ni alloys is also provided. These calculations required the mastery of Korringa-Kohn-Rostoker coherent-potential-approximation methods and the development of embedded cluster codes.

Extent

167 p.

Comments

FAU Electronic Theses and Dissertations Collection|Adviser: J. S. Faulkner.|Thesis (Ph.D.)--Florida Atlantic University, 1993.|FAU Electronic Theses and Dissertations Collection

Identifier

FADT12333

Format

pdf

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