scispace - formally typeset
Search or ask a question
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.


Papers
More filters
Journal ArticleDOI
TL;DR: In this article, the thermodynamic quantities of metals and alloys using the moment method in quantum statistical mechanics are studied, and the free energies and related thermodynamic properties are derived explicitly in closed analytic forms.
Abstract: The thermodynamic quantities of metals and alloys are studied using the moment method in the quantum statistical mechanics, going beyond the quasi-harmonic (QH) approximations Including the power moments of the atomic displacements up to the fourth order, the free energies and the related thermodynamic quantities are derived explicitly in closed analytic forms The configurational entropy term is taken into account by coupling the moment expansion scheme with the cluster variation method (CVM) The energetics of the binary (TaW) alloys are treated within the framework of the first-principles tight-binding linear muffin-tin orbital (TB-LMTO) method coupled to the coherent potential approximation (CPA) and generalized perturbation method (GPM) The equilibrium phase diagrams are calculated for the refractory Ta-W bcc alloys

6 citations

Journal ArticleDOI
TL;DR: In this article, a generalisation of the coherent potential approximation and its cluster extensions is developed for systems that have both inherent static disorder as well as potentials that fluctuate randomly with time.
Abstract: Using the ideas of the augmented space formalism introduced some time ago by this author, a generalisation of the coherent potential approximation and its cluster extensions is developed for systems that have both inherent static disorder as well as potentials that fluctuate randomly with time. The formalism reduces to standard results in the adiabatic limit.

6 citations

Journal ArticleDOI
TL;DR: In this article, a theoretical study of the (Zn, Mn)O doped system with native point defects of ZnO as oxygen interstitials (Oi) and zinc vacancies (VZn).
Abstract: In this paper, we represent a theoretical study of the (Zn, Mn)O doped system with native point defects of ZnO as oxygen interstitials (Oi) and zinc vacancies (VZn). Under these defects, it has been shown that the ground state can be converted from spin glass to ferromagnetic phase, by performing ab initio density functional theory calculations relying on the Korringa–Kohn–Rostoker coherent potential approximation (KKR-CPA) method employing the local density approximation (LDA) with the parameterization by Morruzi, Janak, and Williams. The stability of magnetism in the (Zn, Mn)O doped system with different native point defects has been discussed. We find that acceptor-like defects (that is, Oi, OZn, and VZn) may cause the enhancement of the ferromagnetic characteristics in ZnMnO with increasing Tc. Based on the theoretical results, we suggest that the native point defects have a key role with respects to the FM properties. Using the mean field approximation, the Curie temperature in our studied model is estimated.

6 citations

Journal ArticleDOI
TL;DR: The basic ideas of such development within the framework of multiple scattering theory are reviewed and its generalization to materials with complex lattices is suggested.
Abstract: The coherent potential approximation has historically allowed the efficient study of disorder effects over a variety of solid state systems. Its original formulation is, however, limited to a single-site or uncorrelated model of local substitutions. This neglects the effects of correlation and short-range ordering, often found in real materials. Recent theoretical work has shown one possible way to systematically address such shortcomings for simple materials with only one element per unit cell. We briefly review the basic ideas of such development within the framework of multiple scattering theory and suggest its generalization to materials with complex lattices. We validate our extension through a systematic comparison with a classic Cu1−cZnc reference test case and propose, for further illustration of local environment effects, the example of the yttria-stabilized cubic phase of zirconia, re-examined through various techniques for the first-principles treatment of disorder

6 citations

Journal ArticleDOI
TL;DR: This work extends the recently formulated Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) for the treatment of substitutionally disordered alloys within the KKR atomic-spheres approximation (ASA) to include charge self-consistency.
Abstract: We have extended the recently formulated Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) for the treatment of substitutionally disordered alloys within the KKR atomic-spheres approximation (ASA) to include charge self-consistency. To test the accuracy of the present approach we have carried out self-consistent-field (SCF) KKR-ASA-CPA calculations of Cu-Pd alloys. Our results are in good agreement with experimental results and previous SCF-KKR-CPA calculations. We also present a comparison of the electronic structures of the ordered with the disordered Cu-Pd alloys.

6 citations


Network Information
Related Topics (5)
Magnetization
107.8K papers, 1.9M citations
91% related
Superconductivity
71.9K papers, 1.3M citations
90% related
Band gap
86.8K papers, 2.2M citations
87% related
Ground state
70K papers, 1.5M citations
85% related
Phase transition
82.8K papers, 1.6M citations
84% related
Performance
Metrics
No. of papers in the topic in previous years
YearPapers
20234
202222
202127
202030
201930
201840