Topic
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-principles ab-initio calculations and the Korringa-Kohn-Rostoker method combined with the coherent potential approximation (CPA) method in connection with the local density approximation (LDA) were studied.
23 citations
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TL;DR: In this paper, the electronic and magnetic properties of ZnTe doped by the transition metal element chromium have been investigated based on the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) method within the local density approximation (LDA).
23 citations
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TL;DR: In this article, a theory of the electrical conductivity of homogeneous random alloys based on the Korringa-Kohn-Rostoker coherent potential approximation (KKR•CPA) is generalized to treat an inhomogeneous alloy in which the concentrations of the constituent atoms can vary from site to site.
Abstract: A theory of the electrical conductivity of homogeneous random alloys based on the Korringa—Kohn—Rostoker coherent potential approximation (KKR‐CPA) is generalized to treat an inhomogeneous alloy in which the concentrations of the constituent atoms can vary from site to site. A special case of such a system is an epitaxial multilayer system. We develop the theory for such systems and show how it can be implemented by using the layer Korringa—Kohn—Rostoker technique to calculate the electronic structure. Applications to magnetic multilayers and to the calculation of the giant magnetoresistance are discussed.
23 citations
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TL;DR: In this article, the angular distribution of photo-emitted electrons from a 001 surface of single crystal Cu 77 Ni 23 random substitutional alloy was studied in terms of calculations based on the Coherent Potential Approximation for non-overlapping muffin tin potentials.
23 citations
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TL;DR: In this article, a detailed study of the influence of very low doping levels of In, from 0.05% up to 2%, on the high-temperature transport properties of the self-compensated Sn1.03Te compound is presented.
Abstract: Narrow-band-gap IV–VI semiconductors represent a historically important class of thermoelectric materials. As one of the representative compounds of this class, SnTe has been reinvestigated over the last few years demonstrating its potential as a high-temperature p-type thermoelectric material. Here, we present a detailed study of the influence of very low doping levels of In, from 0.05% up to 2%, on the high-temperature transport properties of the self-compensated Sn1.03Te compound. Our results evidence a strong impact of In on the transport properties, consistent with the presence of an In-induced resonant level (RL) in the valence bands of Sn1.03Te. This peculiar behavior is confirmed by electronic band structure calculations performed using the Korringa–Kohn–Rostoker method with the coherent potential approximation (KKR-CPA) revealing a narrow and sharp peak in the density of states (DOS) induced by the hybridization of the In s-states with the electronic states of Sn1.03Te. This distortion in the DOS results in a spectacular increase in both the thermopower and electrical resistivity at 300 K. Although the influence of the RL is somewhat lessened at higher temperatures, a significant enhancement in the ZT values is nevertheless achieved with a peak ZT of 0.75 at 800 K which represents an increase of 35% over the values measured in Sn1.03Te. Of relevance for practical applications, the weak dependence of the RL on temperature leads to an enhanced average ZT value.
23 citations