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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 combination of the iterative perturbation theory (ITP) of the dynamical mean field theory (DMFT) and coherentpotential approximation (CPA) is generalized to the double exchange model with orbital degeneracy.
Abstract: A combination of the iterative perturbation theory (ITP) of the dynamical mean field theory (DMFT) and coherent-potential approximation (CPA) is generalized to the double exchange model with orbital degeneracy. The Hubbard interaction and the off-diagonal components for the hopping matrix tmnij(m ≠ n) are considered in our calculation of spectrum and optical conductivity. The numerical results show that the effects of the non-diagonal hopping matrix elements are important.
1 citations
TL;DR: In this article, a self consistent version of the CPA which takes into better account correlations of the electrons motion is proposed, and it is shown that CPA breaks down at large values of the interaction strength.
Abstract: We introduce, by an exact formula for the double occupancy probability δ in the Hubbard model, a self consistent version of the CPA which is aimed at taking into better account correlations of the electrons motion. We show that CPA breaks down at large values of the interaction strength, and we suggest a way of overcoming this limitation along the lines of the model proposed here.
1 citations
TL;DR: In this paper, the authors performed total energy calculations for extremely dilute disordered W-B solid solutions using the Linear Muffin-Tin Orbitals (LMTO) method within the framework of the Coherent Potential Approximation (CPA).
Abstract: We performed total energy calculations for extremely dilute disordered W–B solid solutions using the Linear Muffin-Tin Orbitals (LMTO) method within the framework of the Coherent Potential Approximation (CPA). From the obtained values of the total energies of the alloy and the total energies of the pure compounds we calculated the mixing energy as a function of the lattice parameter. Effective interatomic potentials were calculated by means of a recursion procedure. Interatomic potentials were applied in Monte Carlo simulations in order to calculate the elastic properties of ∑3〈111〉 tungsten grain boundary with and without boron atoms.
1 citations
TL;DR: In this paper, the effects of intra-atomic Coulomb interaction on the magnetic and transport properties of AB transition alloys were investigated in the following approximations: Hubbard model of non degenerated narrow levels, simplified analytic density of states, Hartree-Fock and coherent potential approximation.
1 citations
TL;DR: The calculated x-ray emission and x-rays photoemission spectra show distinct differences between chain or plane alloying; however, they are clearly too insensitive to provide information about the preferred type of the magnetic arrangement.
Abstract: Effects of Ni cation substitution on the copper sites are examined in the Y-Ba-Cu-O system in the concentration range 0{le}{ital x}{le}015 The ferromagnetic and two types of antiferromagnetic substitution are considered for both copper sublattices Pronounced differences between these types of doping'' in terms of partial densities of state (DOS), the Fermi level, and the DOS at the Fermi level are found only in the case when the Cu(1) sublattice is doped'' The calculated x-ray emission and x-ray photoemission spectra show distinct differences between chain or plane alloying; however, they are clearly too insensitive to provide information about the preferred type of the magnetic arrangement''
1 citations