FAST KORRINGA-KOHN-ROSTOKER COHERENT POTENTIAL APPROXIMATION AND ITS APPLICATION TO FCC NI-FE SYSTEMS
FAST KORRINGA-KOHN-ROSTOKER COHERENT POTENTIAL APPROXIMATION AND ITS APPLICATION TO FCC NI-FE SYSTEMS
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DOI：
10.1088/0953-8984/1/43/006
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发表时间：
1989-10-30
影响因子：
2.7
通讯作者：
AKAI, H
中科院分区：
文献类型：
--
作者：
AKAI, H
给出了一种快速KKR CPA方法，并数值分析了其收敛性。它示出的步骤数为N × 300，它确定了用于在k空间中的数值积分的k点的数量以及在确定相干t矩阵中的迭代步骤的数量，对于大多数目的是足够的，包括总能量计算。作为一个典型的应用，在KKR CPA框架下结合局域自旋密度近似计算了铁磁Ni-Fe体系的电子结构，验证了该方法的可行性.
A fast KKR CPA method is explained and its convergence properties are examined numerically. It is shown that a step number of N≃ 300, which determines the number of k-points used for the numerical integration in the k-space as well as the number of iteration steps in determining the coherent t-matrix, is sufficient for most purposes, including total-energy calculations. As a typical application the electronic structure of ferromagnetic Ni-Fe systems is calculated in the framework of the KKR CPA combined with the local spin density approximation, which demonstrates the feasibility of the present method.