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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: A generalization of the coherent potential approximation that is exactly equivalent to self-consistent diagrammatic summation techniques is discussed in this paper, where explicit expressions for the pair case are given.
8 citations
TL;DR: In this article, the density of states and conductivity of the doped double-exchange system were studied, treating interaction of charge carriers both with the localized spins and with the impurities in the coherent potential approximation.
Abstract: We study density of states and conductivity of the doped double-exchange system, treating interaction of charge carriers both with the localized spins and with the impurities in the coherent potential approximation. It is shown that under appropriate conditions there is a gap between the conduction band and the impurity band in paramagnetic phase, while the density of states is gapless in ferromagnetic phase. This can explain metal-insulator transition frequently observed in manganites and magnetic semiconductors. Activated conductivity in the insulator phase is numerically calculated.
8 citations
TL;DR: It is demonstrated that in contrast to the α-γ transition in pure iron, the γ-ε transition in Fe-Mn alloys is driven by a combination of kinetic and Coulomb energies, which is found to be responsible for the decrease of the δ-ε Transition temperature with Mn content.
Abstract: We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study the structural transformations. The material-specific Hamiltonians in the Wannier function basis are obtained by density functional theory. The proposed computational scheme is applied to study the γ-e structural transition in paramagnetic Fe-Mn alloys for Mn content from 10 to 20 at.%. The electronic correlations are found to play a crucial role in this transition. The calculated transition temperature decreases with increasing Mn content and is in good agreement with experiment. We demonstrate that in contrast to the α-γ transition in pure iron, the γ-e transition in Fe-Mn alloys is driven by a combination of kinetic and Coulomb energies. The latter is found to be responsible for the decrease of the γ-e transition temperature with Mn content.
8 citations
TL;DR: In this article, a model binary alloy AxB1-x which exhibits long-range order was considered, and the electronic transport was treated in the coherent potential approximation (CPA).
Abstract: A model binary alloy AxB1-x which exhibits long-range order is considered. The electronic transport is treated in the coherent potential approximation (CPA). The tensor of the electrical conductivity calculated from the Kubo-Greenwood formula depends on a long-range order parameter. The strongest dependence takes place for x=0.5. Also the numerical results indicate the possibility that the conductivity may increase or decrease with temperature according to alloy composition.
8 citations
TL;DR: Based on all-electron self-consistent fully relativistic Korringa-Kohn-Rostoker coherent potential approximation results, concentration- and lattice-parameter-dependent effective pair interactions up to the fifth nearest neighbors are calculated in terms of the fully relatIVistic embedded cluster method for the Au-Pd system.
Abstract: Based on all-electron self-consistent fully relativistic Korringa-Kohn-Rostoker coherent potential approximation results, concentration- and lattice-parameter-dependent effective pair interactions up to the fifth nearest neighbors are calculated in terms of the fully relativistic embedded cluster method for the Au-Pd system. The obtained effective pair interactions are then used to evaluate a simplified (V 1 , V 2 ) phase diagram, ordering energies, and related quantities
8 citations