大尺寸复杂Al-Mn相的尖峰态密度
Spiky density of states in large complex Al-Mn phases
摘要：
采用TB-LMTO方法对晶态复合相mu-Al_4 Mn和Al_2O_3-Al_4 Mn进行了第一性原理电子结构计算。这些原子结构与准晶结构有关，在一个大的六方晶胞中包含约560个原子。它们的态密度的主要特征之一是存在精细的峰，即所谓的“尖峰结构”。从真实空间中的多重散射计算，我们表明，这些精细的峰值是不是在从头计算的文物，因为它们导致从一个特定的本地化的电子由不同的长度尺度的原子团簇。
英文摘要：
First-principle electronic structure calculations have been performed in crystalline complex phases mu-Al4Mn and lambda-Al4Mn using the TB-LMTO method. These atomic structures, related to quasicrystalline structures, contain about 560 atoms in a large hexagonal unit cell. One of the main characteristic of their density of states is the presence of fine peaks the so-called "spiky structure". From multiple-scattering calculations in real space, we show that these fine peaks are not artifacts in ab-initio calculations, since they result from a specific localization of electrons by atomic clusters of different length scales.
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