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. ISSN 1742-6596

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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
Date:	2011
Volume:	Vol.286
Number:	No.1
Page Range:	Article no.012033
Identification Number:	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.
URI:	http://wrap.warwick.ac.uk/id/eprint/38142

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