2011/10/31 by Oleg E. Peil, A. V. Ruban, Andrei V. Ruban +2 · 1 citation
Earth and Planetary Sciences · Engineering · Physics and Astronomy · #High-pressure geophysics and materials #Intermetallics and Advanced Alloy Properties #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions #physics.comp-ph
paper · pdf · doi:10.1103/physrevb.85.165140
15 pages, 9 figures, published in PRB
openalex publication_date 2012/04/24 · arxiv created 2012/05/12 · arxiv updated 2012/05/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We present an efficient and accurate method for calculating electronic structure and related properties of random alloys with a proper treatment of local environment effects. The method is a generalization of the locally self-consistent Green's-function technique for the exact muffin-tin orbital method. An alloy system in the calculations is represented by a supercell with a certain set of atomic-distribution correlation functions. The Green's function for each atom in the supercell is obtained by embedding the cluster of neighboring atoms lying within a local interaction zone (LIZ) into an effective medium and solving the cluster Dyson equation exactly. The key ingredients of the method are locality, which makes it linearly scaling with the number of atoms in the supercell, and coherent-potential self-consistency of the effective medium, which results in a fast convergence of the electronic structure with respect to the LIZ size. To test the performance and accuracy of the method, we apply it to two systems: Fe-rich bcc-FeCr random alloy with and without a short-range order, and a Cr impurity on the Fe surface. Both cases demonstrate the importance of taking into account the local environment effects for correct description of magnetic and bulk properties.