First-principles KKR-CPA calculation of interactions between concentration fluctuations
First-principles KKR-CPA calculation of interactions between concentration fluctuations
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DOI：
10.1088/0953-8984/19/36/365232
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发表时间：
2007-08
期刊：
影响因子：
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通讯作者：
N H Long;H. Akai
中科院分区：
文献类型：
--
作者：
N H Long;H. Akai
这项工作的目的是开发基于第一原理电子结构计算的计算金属和半导体中原子相互作用的方法。提出了一种在KKR-CPA框架下计算原子相互作用的新方法。在这种方法中，考虑了嵌入 CPA 介质中的两个特定原子，并充分考虑了广义微扰法 (GPM) 中忽略的电子-电子相互作用和多重散射的影响。计算的原子相互作用表明，这些效应对于含有过渡金属合金（例如 FeAl）的合金很重要。另一方面，对于 AuCu，d 态远低于费米能级，因此影响不太重要。
The aim of this work is to develop the method of calculating atomic interactions in metals and semiconductors on the basis of first-principles electronic structure calculation. A new method to calculate the atomic interactions in the framework of KKR-CPA is proposed. In this approach two specific atoms embedded in a CPA medium are considered and the effects of both electron–electron interactions and multiple scattering, which are neglected in the generalized perturbation method (GPM), are fully taken into account. The calculated atomic interactions show that these effects are important for alloys containing transition-metal alloys such as FeAl. On the other hand, in the case of AuCu, where the d states lie considerably below the Fermi level, the effects are less important.