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American Physical Society, Physical review B, 12(87), 2013

DOI: 10.1103/physrevb.87.125115

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Generalized inclusion of short-range ordering effects in the coherent potential approximation for complex-unit-cell materials

Journal article published in 2013 by Alberto Marmodoro ORCID, A. (Arthur) Ernst, Sergei Ostanin, Julie B. Staunton
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The coherent potential approximation has historically allowed the efficient study of disorder effects over a variety of solid state systems. Its original formulation is, however, limited to a single-site or uncorrelated model of local substitutions. This neglects the effects of correlation and short-range ordering, often found in real materials. Recent theoretical work has shown one possible way to systematically address such shortcomings for simple materials with only one element per unit cell. We briefly review the basic ideas of such development within the framework of multiple scattering theory and suggest its generalization to materials with complex lattices. We validate our extension through a systematic comparison with a classic Cu1−cZnc reference test case and propose, for further illustration of local environment effects, the example of the yttria-stabilized cubic phase of zirconia, re-examined through various techniques for the first-principles treatment of disorder