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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
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 |
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| 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: |
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| 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. |
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