Effects of short-range order on the electronic structure of disordered metallic systems

Rowlands, D A; Staunton, J. B.; Györffy, B. L.; Bruno, E.; Ginatempo, B.

doi:10.1103/physrevb.72.045101

Cited by 51 publications

(70 citation statements)

References 35 publications

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“…This nonlocal CPA ͑NLCPA͒ theory is based on reciprocal space coarse-graining ideas introduced by Jarrell and Krishnamurthy, 42 originating from the dynamical cluster approximation ͑DCA͒. [43][44][45] The KKR-NLCPA 36,37 introduces an effective ͑translationally invariant͒ disorder term ␦G, which represents an effective propagator that accounts for all nonlocal scattering correlations on the electronic propagation due to disorder configurations and modifies the structure constants accordingly. By coarse-graining reciprocal space, one naturally introduces real space periodically repeating clusters.…”

Section: Introductionmentioning

confidence: 99%

Theory of electronic transport in random alloys with short-range order: Korringa-Kohn-Rostoker nonlocal coherent potential approximation

Tulip

Staunton

Lowitzer³

et al. 2008

Phys. Rev. B

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We present an ab initio formalism for the calculation of transport properties in compositionally disordered systems within the framework of the Korringa-Kohn-Rostoker nonlocal coherent potential approximation. Our formalism is based on the single-particle Kubo-Greenwood linear response and provides a natural means of incorporating the effects of short-range order upon the transport properties. We demonstrate the efficacy of the formalism by examining the effects of short-range order and clustering upon the transport properties of disordered AgPd and CuZn alloys.

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Section: Introductionmentioning

confidence: 99%

Theory of electronic transport in random alloys with short-range order: Korringa-Kohn-Rostoker nonlocal coherent potential approximation

Tulip

Staunton

Lowitzer³

et al. 2008

Phys. Rev. B

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“…The former was an extension of the ideas of Mills and Ratanavaraksa [23] and Kaplan et al [24] and the latter combined the augmented space technique with the recursion method of Haydock et al [25]. The third was a very different and rather striking approach developed by Rowlands et al [26] and Biava et al [27] (the non-local CPA or NL-CPA) using the idea of coarse graining in reciprocal space originally proposed by Jarell and Krishnamurthy [28].…”

Section: Introductionmentioning

confidence: 99%

Phonons in disordered alloys: Comparison between augmented-space-based approximations for configuration averaging to integration from first principles

2007

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A first principles density functional based linear response theory (the so called Density Functional Perturbation theory [1]) has been combined separately with two recently developed formalism for a systematic study of the lattice dynamics in disordered binary alloys. The two formalisms are the Augmented space recursion (ASR) [2] and the Itinerant coherent potential approximation (ICPA) [3]. The two different theories (DFPT-ASR and DFPT-ICPA) systematically provides a hierarchy of improvements upon the earlier single site based theories (like CPA etc.) and includes non-local correlations in the disorder configurations. The formalisms explicitly take into account fluctuations in masses, force constants and scattering lengths. The combination of DFPT with these formulation helps in understanding the actual interplay of force constants in alloys. We illustrate the methods by applying to a fcc Fe50Pd50 alloy.

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“…Thus by taking SRO into account one might be able to move beyond the primitive alloy analogy and improve on the present LSIC-KKR-CPA approach. The way it could be accomplished is by implementing the nonlocal extention of the KKR-CPA, 45,46,47 which would allow to treat possible correlated valence fluctuations near the α − γ phase transition in Ce.…”

mentioning

confidence: 99%

Self-interaction correction in multiple scattering theory

et al. 2005

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We propose a simplified version of self-interaction corrected local spin-density (SIC-LSD) approximation, based on multiple scattering theory, which implements self-interaction correction locally, within the KKR method. The multiple scattering aspect of this new SIC-LSD method allows for the description of crystal potentials which vary from site to site in a random fashion and the calculation of physical quantities averaged over ensembles of such potentials using the coherent potential approximation (CPA). This facilitates applications of the SIC to alloys and pseudoalloys which could describe disordered local moment systems, as well as intermediate valences. As a demonstration of the method, we study the well-known α-γ phase transition in Ce, where we also explain how SIC operates in terms of multiple scattering theory.

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Effects of short-range order on the electronic structure of disordered metallic systems

Cited by 51 publications

References 35 publications

Theory of electronic transport in random alloys with short-range order: Korringa-Kohn-Rostoker nonlocal coherent potential approximation

Theory of electronic transport in random alloys with short-range order: Korringa-Kohn-Rostoker nonlocal coherent potential approximation

Phonons in disordered alloys: Comparison between augmented-space-based approximations for configuration averaging to integration from first principles

Self-interaction correction in multiple scattering theory

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