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Coherent potential approximation

About: Coherent potential approximation is a research topic. Over the lifetime, 1930 publications have been published within this topic receiving 36805 citations.


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TL;DR: In this paper, the intrinsic stacking fault energies, formation energies and structural energies differences for Al-X alloys, where X =Cu, Ag or Mg, from self-consistent electronic structure calculations, using the Layer Korringa Kohn Rostoker method within the coherent potential approximation.

108 citations

Journal ArticleDOI
TL;DR: In this paper, a simplified version of self-interaction corrected local spin density (SIC-LSD) approximation is proposed, based on multiple scattering theory, which implements selfinteraction correction locally, within the KKR method.
Abstract: 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 $\alpha$-$\gamma$ phase transition in Ce, where we also explain how SIC operates in terms of multiple scattering theory.

103 citations

Journal ArticleDOI
TL;DR: A systematic study of the spectrum of a random matrix, whose elements depend on the euclidean distance between points randomly distributed in space, is introduced through its representation by a field theory, which can easily construct a high density expansion.
Abstract: We study the spectrum of a random matrix, whose elements depend on the Euclidean distance between points randomly distributed in space. This problem is widely studied in the context of the Instantaneous Normal Modes of fluids and is particularly relevant at the glass transition. We introduce a systematic study of this problem through its representation by a field theory. In this way we can easily construct a high density expansion, which can be resummed producing an approximation to the spectrum similar to the Coherent Potential Approximation for disordered systems.

103 citations

Journal ArticleDOI
TL;DR: In this article, the authors compared the single-site coherent-potential approximation (CPA) with a three-dimensional alloy model with cell localized disorder and found that the CPA agrees remarkably well with the exact numerical results.
Abstract: Densities of states and spectral functions are obtained for large (\ensuremath{\sim}8000 atoms) three-dimensional alloy models with cell localized disorder and are compared with the single-site coherent-potential approximation (CPA). We find that the CPA agrees remarkably well with the exact numerical results. In particular, the overall structure of the electronic spectrum and the transition from one- to two-band behavior are well described. There is, however, some substructure which is not reproduced by the single-site approximation.

102 citations

Journal ArticleDOI
TL;DR: In this article, a charge and self-energy self-consistent computational scheme for correlated systems based on the Korringa-Kohn-Rostoker (KKR) multiple scattering theory with the many-body effects described by the means of dynamical mean field theory (DMFT) is presented.
Abstract: We present a charge and self-energy self-consistent computational scheme for correlated systems based on the Korringa-Kohn-Rostoker (KKR) multiple scattering theory with the many-body effects described by the means of dynamical mean field theory (DMFT). The corresponding local multiorbital and energy dependent self-energy is included into the set of radial differential equations for the single-site wave functions. The KKR Green's function is written in terms of the multiple scattering path operator, the later one being evaluated using the single-site solution for the $t$-matrix that in turn is determined by the wave functions. An appealing feature of this approach is that it allows to consider local quantum and disorder fluctuations on the same footing. Within the coherent potential approximation (CPA) the correlated atoms are placed into a combined effective medium determined by the DMFT self-consistency condition. Results of corresponding calculations for pure Fe, Ni, and ${\mathrm{Fe}}_{x}{\mathrm{Ni}}_{1\ensuremath{-}x}$ alloys are presented.

100 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
20234
202222
202127
202030
201930
201840