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Prog. Theor. Phys. Vol. 46 No. 1 (1971) pp. 77-94

[ Full Text PDF : FREE ACCESS (1178K) ]

A Reformulation of the Coherent Potential Approximation and Its Applications

Hiroyuki Shiba

Department of Physics, Osaka University, Toyonaka, Osaka

(Received February 3, 1971)

Abstract:

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.


URL : http://ptp.ipap.jp/link?PTP/46/77/
DOI : 10.1143/PTP.46.77

[ Full Text PDF : FREE ACCESS (1178K) ] Citation:

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