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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 spin wave and phonon cross sections were separated by fitting a model scattering function convoluted with the resolution function, and the value for spin wave stiffness was (58±2) THz A2, which agrees with previous measurements made but not with the latest theoretical prediction based upon a coherent potential approximation.
06 Sep 2013
TL;DR: In this paper, the electronic and magnetic properties of Pd-TM alloys and their hydrides have been studied using first-principles calculations by Korringa-Kohn-Rostoke Coherent potential approximation (KKR-CPA) Green's function method with density functional theory (DFT).
Abstract: The electronic and magnetic properties of Pd-TM (Fe, Co, and, Ni) alloys and their hydrides have been studied using first-principles calculations by Korringa-Kohn-Rostoke Coherent potential approximation (KKR-CPA) Green’s function method with density functional theory (DFT). The nature and the concentrations of the alloying elements and hydrogen have been examined. In addition, the magnetic properties associated with the density of states and the Fermi level in Pd-TM alloys and their hydrides are discussed. In particular, we find that the minority spin density of nickel (3d) has a sharp peak near the Fermi level. In the case of Fe and Co, the sharp peak exists above the Fermi level and this difference affects the spin polarization.
Journal Article•
TL;DR: In this article, the electronic structure of Cr-Al alloys has been studied by using the charge selfconsistent Korringa-Kohn-Rostoker Coherent Potential Approximation method.
Abstract: The electronic structure of Cr-Al alloys has been studied by using the charge self-consistent Korringa-Kohn-Rostoker Coherent Potential Approximation method. Results for density of states are presented and found to be in very good agreement with reflected X-ray photo spectra results. It has been found that half width of density of states band of these alloys increases approximately 5 per cent at 85 atomic percentage of Cr with respect to 95 and 75 percentage of Cr, which explains the change in shape and half width of experimental X-ray photo spectra results.
TL;DR: In this article, the electronic structure of hydrogenated amorphous silicon is studied as a function of hydrogen concentration, and of local configurations, based on a Cluster-Bethe lattice method, using a tight binding Hamiltonian.
Abstract: The electronic structure of hydrogenated amorphous Silicon is studied as a function of hydrogen concentration, and of local configurations. The theory used for the calculations is based on a Cluster-Bethe lattice method, using a tight-binding Hamiltonian. The alloy disorder is treated with a theory, based on the Coherent Potential Approximation (CPA), which is able to introduce effects of different local configurations in the Bethe lattices through nested self-consistent solutions.
TL;DR: In this article, the authors developed a theoretical scheme in which the local charge excesses for random alloys can be obtained as the responses to local external fields, and they showed that linear relations hold between charge excesse and external potentials, in quantitative agreement with the mentioned supercell calculations.
Abstract: Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of charges in the whole crystal By including local external fields in the single site Coherent Potential Approximation theory, we develop a novel theoretical scheme in which the local charge excesses for random alloys can be obtained as the responses to local external fields Our model maintains all the computational advantages of a single site theory but allows for full charge relaxation at the impurity sites Through applications to CuPd and CuZn alloys, we find that, as a general rule, non linear charge rearrangements occur at the impurity site as a consequence of the complex phenomena related with the electronic screening of the external potential This nothwithstanding, we observe that linear relations hold between charge excesses and external potentials, in quantitative agreement with the mentioned supercell calculations, and well beyond the limits of linearity for any other site property