杂质
原子间势
格子(音乐)
失真(音乐)
相干势近似
凝聚态物理
材料科学
物理
电子结构
分子动力学
量子力学
声学
CMOS芯片
光电子学
放大器
作者
Chang Liu,M. Asato,N. Fujima,T. Hoshino
出处
期刊:Physics Procedia
[Elsevier]
日期:2015-01-01
卷期号:75: 1088-1095
被引量:6
标识
DOI:10.1016/j.phpro.2015.12.179
摘要
We present systematically the calculated results for the lattice distortion caused by the substitutional two impurities (X-X pairs; X=Sc-Ge) in Al, being located at the 1st-nearest neighboring sites. The calculations are based on the generalized-gradient approximation in the density functional theory and the full-potential Korringa-Kohn-Rostoker (FPKKR) Green's function method for point defects. The distortion effect is very large for the present impurity systems, especially for X=Mn, Fe, and Co. The interatomic length of the X-X pair extends for X=Cr, Mn, Fe, Co, and Ni, although the atomic size of these impurities is fairy smaller than the atomic size of Al. We clarify the micromechanism of the lattice distortion caused by the X-X pair.
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