1971/07/01 by Hiroyuki Shiba · 2 citations
Physics and Astronomy · #Advanced Chemical Physics Studies #Semiconductor materials and interfaces #Surface and Thin Film Phenomena
paper · doi:10.1143/ptp.46.77
crossref issued 1971/07/01 · crossref published 1971/07/01 · crossref published-print 1971/07/01 · openalex publication_date 1971/07/01 · crossref created 2005/12/16 · crossref deposited 2017/08/24 · openalex created_date 2025/10/10 · crossref indexed 2026/07/27 · openalex updated_date 2026/07/30
In order to give a formalism to calculate from the first principle the electronic structure of substitutionally disordered alloys in the coherent potential approximation (CPA), we reformulate the CPA based on the t-matrix of the muffin-tin potential and extend the KKR method of the energy band calculation to concentrated alloys by introducing the concept of the coherent t-matrix. In close connection with this, a formulation is given to calculate, with the use of the locator and coherent locator, the local and total densities of states of alloys based on the tight-binding model. In this model the transfer integral as well as the atomic level depends on the atomic species on sites, and the transfer integral between A and B atoms, TAB, is assumed to be a geometrical mean TAA and TBB. The effect of the dependence of the transfer integral on atomic species is discussed by numerical calculations.