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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 article, the average t -matrix approximation scheme was used to study the effect of choice of alloy potentials on the band structures of binary alloys, and it was shown that with carefully constructed potentials, the average T-matrix scheme can give as good results as those obtained by the coherent potential approximation scheme.
Abstract: In order to study effects of choice of alloy potentials on the band structures of binary alloys, calculations of the spectral density and complex energy bands of Nb 1- x Mo x are carried out in the average t -matrix approximation scheme. The alloy potentials are constructed in three ways by using the muffin-tin potentials of pure Nb and Mo. Choice of the alloy potentials remarkably affects the imaginary parts of the energy eigenvalues, while the band structures themselves remain almost unaffected. For alloy systems such as Nb–Mo, it is found that, with carefully constructed potentials, the average t -matrix approximation scheme can give as good results as those obtained by the coherent potential approximation scheme.

8 citations

Journal ArticleDOI
TL;DR: In this paper, the elastic properties of the binary alloy Ag-Pd have been investigated in the presence of partial long-range order, and the lattice constant of this system shows significant deviations from the linear behavior anticipated by the semi-empirical Vegard's rule.
Abstract: We investigate the elastic properties of the binary alloy Ag-Pd. The lattice constant of this system shows significant deviations from the linear behavior anticipated by the semi-empirical Vegard's rule. This effect was formerly studied by assuming total substitutional disorder, and described by the coherent potential approximation (CPA). Theoretical phase diagram investigations have however suggested three ordered phases at low temperatures, and we extend our first-principles investigation to include such scenarios through the adoption of an extended unit cell representation and a recently developed multisublattice generalization of the original CPA. This allows us to explore equilibrium lattice constant and bulk modulus within a unified approach even in the presence of partial long-range order. We obtain significant variations of the bulk modulus in comparison to the totally disordered picture, and again very rich deviations from more intuitive predictions of a simple linear behavior. We follow former suggestions to analyze the different regimes in connection with topological transitions of the Fermi surface, examined through Bloch spectral function calculations.

8 citations

Journal ArticleDOI
TL;DR: In this article , the CrLaCoZ (Z = Al, Ga, In, Ge, Sn, Pb) Heusler alloys are predicted to be half-metals, and their total magnetic moments follow the Slater-Pauling rule Mt = Zt − 18.

8 citations

Journal ArticleDOI
TL;DR: In this paper, the magnetocaloric effect in the Laves phase pseudobinary Ho(Co1−cRhc)2 was studied using a theoretical model, considering both the localized spins of rare earth ions and the itinerant electrons of the transition elements.

8 citations


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