Electronic structure calculations for alloys using the polymorphous coherent potential approximation

Author

• Silvia Pella

Author Type

Graduate Student

Date of Award

2003

Document Type

Thesis

Publication Status

Version of Record

Submission Date

October 2026

Abstract

The Polymorphous Coherent Approximation (PCPA) plays the central role in this study. The PCPA represents an extension of the Coherent Potential Approximation (CPA) in the sense that it treats an alloy model in which all of the atoms are allowed to have distinct charges and potentials. It makes use of the supercells that contain hundreds of atoms. The Madelung potentials at all sites are calculated exactly. The present calculations demonstrate the advantages of the PCPA over the CPA in explaining experiments that depend critically on the charge transfer in an alloy.

Extent

152 p.

Comments

FAU Electronic Theses and Dissertations Collection|Adviser: J. Samuel Faulkner.|Thesis (Ph.D.)--Florida Atlantic University, 2003.|FAU Electronic Theses and Dissertations Collection

Recommended Citation

Pella, Silvia, "Electronic structure calculations for alloys using the polymorphous coherent potential approximation" (2003). Electronic Theses and Dissertations 2000 - 2009. 537.
https://digitalcommons.fau.edu/etd_general_5/537

Identifier

FADT12029

Format

pdf