Journal ArticleDOI
Application of the Korringa-Kohn-Rostoker cluster coherent-potential approximation to an s phase shift semicircular model
TLDR
In this paper, an s phase shift semicircular model of a random substitutional binary alloy has been used as a test case for studying the self-consistent Korringa-Kohn-Rostoker cluster coherent-potential approximation (KKR-CCPA).Abstract:
An s phase shift semicircular model of a random substitutional binary alloy has been used as a test case for studying the self-consistent Korringa-Kohn-Rostoker cluster coherent-potential approximation (KKR-CCPA). In addition to being computationally simpler, the model has the advantage that a corresponding model exists in the well known tight-binding framework. A one-to-one correspondence has been shown between the KKR-CCPA equations and the tight-binding CCPA equations. In the tight-binding framework, it has been shown that certain quantities, which were hitherto calculated approximately, can be obtained exactly by the partitioning technique. Results for density of states in the CCPA show rich structure in the impurity band, which arises due to correlated scattering from clusters of atoms.read more
Citations
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Generalized augmented-space theorem for correlated disorder and the cluster-coherent-potential approximation.
TL;DR: A method for calculating the electronic structure of disordered alloys with shortrange order (SRO) which guarantees a positive density of states for all values of the SRO parameter is presented, based on the generalized augmented-space theorem which is valid for alloy with SRO.
Journal ArticleDOI
Electronic structure of random binary alloys
TL;DR: In this article, an application of the augmented space recursion technique for binary disordered alloys is presented, which allows us to incorporate effects like clustering, short-ranged order and off-diagonal disorder arising out of size mismatch and consequent lattice distortions.
Journal ArticleDOI
Effects of short-range order on the electronic structure of disordered metallic systems
TL;DR: In this paper, the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) has been used to describe the electronic structure of disordered systems based upon a first-principles description of the crystal potential.
Journal ArticleDOI
Short-range correlations in disordered systems: nonlocal coherent-potential approximation
TL;DR: The aim of this review is to clarify the ideas underlying the existing theory in relation to other known methods using both simple models and first-principles calculations.
Journal ArticleDOI
On the augmented-space cluster coherent-potential approximation and its analytic properties
TL;DR: In this paper, the authors discuss the analytic properties of the configuration-averaged Green function obtained using the selfconsistent cluster coherent-potential approximation, developed in the augmented-space formalism.
References
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Journal ArticleDOI
Single-Site Approximations in the Electronic Theory of Simple Binary Alloys
TL;DR: In this paper, a single-band model Hamiltonian is used to describe the electronic structure of a three-dimensional disordered binary alloy, and several common theories based on the single-site approximation in a multiple-scattering description are compared with exact results for this Hamiltonian.
Journal ArticleDOI
Calculating properties with the coherent-potential approximation
J. S. Faulkner,G. M. Stocks +1 more
TL;DR: In this article, it was shown that the averaged Green's-function formulation of the Bloch spectral density function leads to manifestly unphysical results and that no manipulation of the expression can eliminate this behavior.
Book ChapterDOI
The Electronic Structure of Alloys
H. Ehrenreich,L.M. Schwartz +1 more
TL;DR: In this paper, the authors present a discussion on the electronic properties of binary substitutional alloys within the single particle approximation, and present a didactic exposition of the equilibrium properties.
Journal ArticleDOI
Averaged density of states in disordered systems
TL;DR: In this article, a continued fraction method is developed for calculating the averaged density of states in disordered systems, where Anderson model is treated specifically and no appeal is made to periodicity or Bloch's Theorem which is its consequence.
Journal ArticleDOI
Application of the Coherent Potential Approximation to a System of Muffin-Tin Potentials
TL;DR: In this paper, the coherent potential approximation for the electronic density of states in a disordered substitutional alloy was applied in detail to a system of muffin-tin potentials, where all expressions were formulated in terms of the phase shifts of the individual atomic scatterers.