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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. ISSN 1742-6596
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Official URL: http://dx.doi.org/10.1088/1742-6596/286/1/012033
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 |
Data sourced from Thomson Reuters' Web of Knowledge
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