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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 first ab initio electronic structure calculations of the magnetocrystalline anisotropy of superlattices with imperfect interfaces are presented, where the possibility of an interdiffusion between the layers at the interface in Co/Pd and Co/pt superladdices is considered.
Abstract: The first ab initio electronic structure calculations of the magnetocrystalline anisotropy of superlattices with imperfect interfaces are presented. Specifically the possibility of an interdiffusion between the layers at the interface in Co/Pd and Co/Pt superlattices is considered. The electronic structure calculations use the local spin‐density formalism as implemented with the layer Korringa–Kohn–Rostoker method. Interdiffusion at the interface is modeled in two distinct ways. In the first approach a diffuse interface is represented by ordered arrangement of substitutions, while in the second approach interdiffusion is assumed to produce a substitutionally disordered random alloy on the layers at the interface, which is solved using the coherent potential approximation. The calculated interface anisotropies for superlattices with perfect and imperfect interfaces are, on average, modeled accurately by a simple Neel‐type model. This model always predicts a reduction in magnetic anisotropy resulting from t...
52 citations
TL;DR: In this article, the electronic structure and magnetism of Mn-doped half-Heusler alloys were investigated by using the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) method within the local density approximation (LDA).
Abstract: We have investigated the electronic structure and magnetism of Mn-doped half-Heusler alloys by using the Korringa–Kohn–Rostoker coherent potential approximation (KKR-CPA) method within the local density approximation (LDA). Half-Heusler compounds can be attractive for spintronic applications because the crystal structure and lattice constant of these compounds are similar to those of III–V and II–VI compounds, which are often used in present semiconductor technologies. The Curie temperatures of Mn-doped half-Heusler alloys are calculated by the mean field approximation, random phase approximation, and Monte Carlo simulation. Based on our calculation results, we discuss whether or not the half-Heusler-based dilute magnetic semiconductors are useful for realizing semiconductor spintronics.
52 citations
TL;DR: A method for calculating the electronic structure of disordered alloys with shortrange order (SRO) which guarantees a positive density of states for all values of the SRO parameter is presented, based on the generalized augmented-space theorem which is valid for alloy with SRO.
Abstract: We present a method for calculating the electronic structure of disordered alloys with shortrange order (SRO) which guarantees a positive density of states for all values of the SRO parameter. The method is based on the generalized augmented-space theorem which is valid for alloys with SRO. This theorem is applied to alloys with SRO in the tight-binding linear-muffin-tin-orbital (TB-LMTO) framework. This is done by using the augmented-space formulation of Mookerjee and the cluster-coherent-potential approximation. As an illustration, the method is applied to a single-band model TB-LMTO Hamiltonian. We find that the SRO can induce substantial changes in the density of states
51 citations
TL;DR: It is found that scalar waves do exhibit localization and a coherent potential approximation for x<0.2 is developed which can be easily generalized to electromagnetic fields as well.
Abstract: An exact mapping of the classical wave problem to that of electronic motion is utilized together with extensive numerical results to examine the question of the existence of genuine localization (i.e., one occurring when both components have real positive dielectric constants) of classical waves in random binary alloys A/sub 1-//sub x/B/sub x/. We find that scalar waves do exhibit localization. We have also developed a coherent potential approximation which for x<0.2 gives results not that much different from the numerical ones. This result can be easily generalized to electromagnetic fields as well.
51 citations
TL;DR: In this article, a first-principles description of the temperature-dependent elastic constants in random alloys is presented, where the substitutional disorder is treated using the coherent potential approximation implemented within the frameworks of exact muffin-tin orbitals theory.
Abstract: We present a first-principles description of the temperature-dependent elastic constants in random alloys. The substitutional disorder is treated using the coherent potential approximation implemented within the frameworks of exact muffin-tin orbitals theory. The temperature effects are approximated as the sum of electronic and thermal expansion contributions. Calculations on pure Nb demonstrate that this approach correctly accounts for the main temperature dependence of cubic elastic constants. When extended to Nb-Zr solid solution, the theoretical results show good agreement with experiments at temperatures $\ensuremath{\lesssim}300\phantom{\rule{0.3em}{0ex}}\mathrm{K}$.
51 citations