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Electronic structure calculations for alloys using the polymorphous coherent potential approximation

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Date Issued:
2003
Summary:
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.
Title: Electronic structure calculations for alloys using the polymorphous coherent potential approximation.
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Name(s): Pella, Silvia
Florida Atlantic University, Degree Grantor
Charles E. Schmidt College of Science
Department of Physics
Type of Resource: text
Genre: Electronic Thesis Or Dissertation
Issuance: monographic
Date Issued: 2003
Publisher: Florida Atlantic University
Place of Publication: Boca Raton, Fla.
Physical Form: application/pdf
Extent: 152 p.
Language(s): English
Summary: 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.
Identifier: 9780496283668 (isbn), 12029 (digitool), FADT12029 (IID), fau:8944 (fedora)
Collection: FAU Electronic Theses and Dissertations Collection
Note(s): Adviser: J. Samuel Faulkner.
Thesis (Ph.D.)--Florida Atlantic University, 2003.
Subject(s): Physics, Condensed Matter
Held by: Florida Atlantic University Libraries
Sublocation: Digital Library
Persistent Link to This Record: http://purl.flvc.org/fau/fd/FADT12029
Use and Reproduction: Copyright © is held by the author, with permission granted to Florida Atlantic University to digitize, archive and distribute this item for non-profit research and educational purposes. Any reuse of this item in excess of fair use or other copyright exemptions requires permission of the copyright holder.
Use and Reproduction: http://rightsstatements.org/vocab/InC/1.0/
Host Institution: FAU
Is Part of Series: Florida Atlantic University Digital Library Collections.