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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, Neutron diffraction experiments and coherent potential approximation electronic band structure calculations as well as electrical resistivity measurements have been performed on polycrystalline Mo3−xRuxSb7 samples for 0 ≤ x ≤ 1.
Abstract: Neutron diffraction experiments and Korringa−Kohn−Rostoker with coherent potential approximation electronic band structure calculations as well as electrical resistivity measurements have been performed on polycrystalline Mo3−xRuxSb7 samples for 0 ≤ x ≤ 1. Neutron diffraction studies have been undertaken at room temperature and extended down to 4 K to get a better understanding of the crystalline structure modifications as the Ru content increases. Both structural and chemical characterizations have unambiguously revealed a solubility limit of the Ru atoms close to 0.8. Electronic band structure calculations have provided theoretical evidence of a progressive transition from a metalliclike state (x = 0) toward a semiconducting-like character as x = 1 is approached, although the solubility limit of Ru precludes a crossover to a semiconducting behavior. The theoretical prediction has been experimentally confirmed by low-temperature electrical resistivity measurements from 2 up to 350 K.
Journal Article•
TL;DR: In this paper, the authors presented a calculation of Seebeck coefficient derived by Kubo-Greenwood formula with the density functional theory for transition metals and metal alloys, showing that the role of mean free time associated to each orbital is quite important to obtain an accurate result of the Seebeck coefficients.
Abstract: We present a calculation of Seebeck coefficient derived by Kubo–Greenwood formula with the density functional theory. The electronic structure calculation being the Korringa–Kohn–Rsestoker Green's function method with coherent potential approximation and local density functional method (KKR-CPA-LDA). We show the results for transition metals and metal alloys. In particular, the result for palladium-silver alloy shows good agreement with the experimental data. This calculation shows that the role of mean free time associated to each orbital is quite important to obtain an accurate result of the Seebeck coefficient.
TL;DR: In this article, the electronic structure of the random substitutional bcc Fe1-xCrx alloys was analyzed using the spin-polarized, self-consistent Korringa, Kohn and Rostoker coherent potential approximation (KKR-CPA) method.
Abstract: We have performed calculations of the electronic structure of the random substitutional bcc Fe1-xCrx alloys, using the spin-polarized, self-consistent Korringa, Kohn and Rostoker coherent potential approximation (KKR-CPA) method. This is a first principles method based on a local spin density approximation for electron exchange and correlation energy. For the iron-rich alloys, we find that the average moment decreases linearly with Cr concentration, although the individual moments show a different concentration dependence and the Cr moment is anti-parallel to the Fe moment. This system is similar to Fe1-xVx system, although some details are different.
01 Jan 1993
TL;DR: In this article, a real space version of the Generalized Perturbation Method within the Korringa-Kohn-Rostoker multiple scattering formulation of the Coherent Potential Approximation is presented.
Abstract: We present a brief overview of the advanced methodology which has been developed and applied to the study of phase stability properties in substitutional alloys. The approach is based on the real space version of the Generalized Perturbation Method within the Korringa-Kohn-Rostoker multiple scattering formulation of the Coherent Potential Approximation. Temperature effects are taken into account with a generalized meanfield approach, namely the Cluster Variation Method, or with Monte-Carlo simulations. We show that this approach is well suited for studying ground state properties of substitutional alloys, for calculating energies of idealized interfaces and antiphase boundaries, and finally to compute alloy phase diagrams.
TL;DR: In this article, the single-site CPA self-consistent condition for the effective Hubbard Hamiltonian of an interstitial disordered magnetic alloy is obtained, assuming that the Hamiltonian is composed of the following terms: the s-band and d-band Hamiltonians with the Hubbard term, the interstitial atom Hamiltonian with random atomic energy and the solvent-interstitial interaction.
Abstract: The single-site CPA self-consistent condition for the effective Hubbard Hamiltonian of an interstitial disordered magnetic alloy is obtained. It is assumed that the Hamiltonian of the tight-bonding model is composed of the following terms: the s-band and d-band Hamiltonian of the pure solvent with the Hubbard term, the interstitial atom Hamiltonian with random atomic energy and the solvent-interstitial interaction. The total and partial densities of states and magnetic properties of NiHx are provided.