Screened Coulomb interactions in metallic alloys: I. Universal screening in the atomic sphere approximation

Details Screened Coulomb interactions in metallic alloys: I. Universal screening in the atomic sphere approximation Screened Coulomb interactions in metallic alloys: I. Universal screening in the atomic sphere approximation

2002-02-21

arxiv.org/abs/cond-mat/0202370v1

Physics

Condensed Matter

Materials Science

28 pages, 8 figures

Scientific paper

10.1103/PhysRevB.66.024201

We have used the locally self-consistent Green's function (LSGF) method in supercell calculations to establish the distribution of the net charges assigned to the atomic spheres of the alloy components in metallic alloys with different compositions and degrees of order. This allows us to determine the Madelung potential energy of a random alloy in the single-site mean field approximation which makes the conventional single-site density-functional- theory coherent potential approximation (SS-DFT-CPA) method practically identical to the supercell LSGF method with a single-site local interaction zone that yields an exact solution of the DFT problem. We demonstrate that the basic mechanism which governs the charge distribution is the screening of the net charges of the alloy components that makes the direct Coulomb interactions short-ranged. In the atomic sphere approximation, this screening appears to be almost independent of the alloy composition, lattice spacing, and crystal structure. A formalism which allows a consistent treatment of the screened Coulomb interactions within the single-site mean-filed approximation is outlined. We also derive the contribution of the screened Coulomb interactions to the S2 formalism and the generalized perturbation method.

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