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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 article, a coherent potential approximation for the electrical conductivity of disordered binary alloys is formulated on the basis of the quantum kinetic equations, where the configuration average is denoted by a projection operator.
Abstract: The coherent potential approximation for the electrical conductivity of disordered binary alloys is formulated on the basis of the quantum kinetic equations. The configuration average is denoted by a projection operator. The qualitative properties in the coherent potential approximation for the average density operator ( rho (z)) are examined and compared with those of its exact counterpart. Finally, for the case of a general one-band model of a random binary alloy, the DC electrical conductivity tensor is calculated. This new formulation constitutes a generalisation of a method used for the study of equilibrium properties of random binary alloys without additional assumptions, in contrast to Velicky's work where an additional decoupling approximation is assumed in generalising the CPA idea for the equilibrium properties to that of the transport properties. Furthermore, the new formulation has already been shown to be capable of accommodating the average t-matrix approximation (ATA) scheme.
01 Jan 1990
TL;DR: In this paper, the authors proposed a generalized perturbation method (GPM) based on the expansion of the band energy term of the total energy of the completely disordered state described within the coherent potential approximation (CPA).
Abstract: Ab-initio studies of bulk and surface phase diagrams and surface segregation are based on the Ising-type Hamiltonian, whose parameters are given by the effective cluster interactions (ECI). In bulk alloys the ECIs are determined either by the Connolly-Williams inversion scheme1 which extracts the ECIs from total energies of suitably chosen periodic structures, or by the generalized perturbation method (GPM)2, based on the expansion of the band energy term of the total energy of the completely disordered state described within the coherent potential approximation (CPA). The Connolly-Williams method yields concentration independent ECIs, while those determined by the GPM depend on the alloy concentration. Both approaches were recently generalized to the case of alloy surfaces3–7.
01 Jan 1992
TL;DR: A brief non-technical overview of first-principles calculations of alloy phase equilibria is presented in this paper, where the benefits and drawbacks of various methods are discussed.
Abstract: A brief non-technical overview is presented for first-principles calculations of alloy phase equilibria. Merits and drawbacks of various methods are briefly discussed.
TL;DR: In this paper, the electronic structure of Hf-Rh ordered and disordered alloys was studied by the LMTO and TBLMTO-CPA methods and the superconducting phase transition temperature was estimated from the band structure calculations.
Abstract: The electronic structure of Hf-Rh ordered and disordered alloys is studied by the LMTO and TBLMTO-CPA methods. The superconducting phase transition temperature is estimated from the band structure calculations. The influence of the short-range ordering on the electronic structure of Hf-Rh alloys is examined
01 Jan 1998
TL;DR: In this article, the role of electron correlation in the ab initio calculation of transition metal systems is discussed, and a discussion of the quantitative capability of the ab-initio calculation and its role in electron correlation is discussed.
Abstract: The interrelation between the electronic structure, magnetic, and structural properties of transition metal systems is discussed. Emphasis is placed on the discussion of the quantitative capability of the ab initio calculation and the role of electron correlation.