Disorder in materials with complex crystal structures : the non-local coherent potential approximation for compounds with multiple sublattices
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 1742-6596Full text not available from this repository.
Official URL: http://dx.doi.org/10.1088/1742-6596/286/1/012033
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.|
|Page Range:||Article no.012033|
|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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