A Reformulation of the Coherent Potential Approximation and Its Applications
A Reformulation of the Coherent Potential Approximation and Its Applications
复制标题
相干势近似的重新表述及其应用
DOI：
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发表时间：
1971
期刊：
影响因子：
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通讯作者：
H. Shiba
中科院分区：
文献类型：
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作者：
H. Shiba
为了给出相干势近似（CPA）中从第一原理计算替代无序合金电子结构的形式，我们基于松饼罐势的t矩阵重新制定了CPA，并通过引入相干t矩阵的概念将能带计算的KKR方法扩展到浓集合金。与此密切相关，给出了一种公式，用于使用定位器和相干定位器计算基于紧束缚模型的合金的局部和总态密度。在这个模型中，转移积分以及原子能级取决于位点上的原子种类，并且 A 和 A 之间的转移积分
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 re formulate 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 al loys 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