A Reformulation of the Coherent Potential Approximation and Its Applications

概要

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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 Α and Β atoms, T_<AB>, is assumed to be a geometrical mean of T_<AA> and T_<BB>. The effect of the dependence of the transfer integral on atomic species is discussed by numerical calculations.
理論物理学刊行会の論文
1971-07-25