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Disorder in materials with complex crystal structures : the non-local coherent potential approximation for compounds with multiple sublattices

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Marmodoro, A. and Staunton, J. B. (2011) Disorder in materials with complex crystal structures : the non-local coherent potential approximation for compounds with multiple sublattices. Journal of Physics: Conference Series, Vol.286 (No.1). Article no.012033. doi:10.1088/1742-6596/286/1/012033

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Official URL: http://dx.doi.org/10.1088/1742-6596/286/1/012033

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Abstract

Over the last few years the Non-Local Coherent Potential Approximation (NL-CPA) has been shown to provide an effective way to describe the electronic structure and related properties of disordered systems, where short-range order (SRO) and other local environment effects are important. Here we present its generalization to materials with multi-atom per unit cell lattices. The method is described using a Green function formalism and illustrated by an implementation for a simplified one-dimensional tight-binding model with substitutional disorder. This development paves the way for a natural reimplementation of the Korringa-Kohn-Rostoker (KKR) multiple scattering solution of Kohn-Sham equations for ab-initio calculations of real materials.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Divisions: Faculty of Science > Physics
Library of Congress Subject Headings (LCSH): Crystallography, Lattice theory, Order-disorder models, Multiple scattering (Physics)
Journal or Publication Title: Journal of Physics: Conference Series
Publisher: Institute of Physics Publishing Ltd.
ISSN: 1742-6596
Official Date: 2011
Dates:
DateEvent
2011Published
Volume: Vol.286
Number: No.1
Page Range: Article no.012033
DOI: 10.1088/1742-6596/286/1/012033
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Version or Related Resource: Paper presented at the Conference on Condensed Matter and Materials Physics CMMP10, University of Warwick, Coventry, Dec 14-16, 2010.

Data sourced from Thomson Reuters' Web of Knowledge

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