METAL-INSULATOR TRANSITION IN APPROXIMANTS TO ICOSAHEDRAL AL-PD-RE
METAL-INSULATOR TRANSITION IN APPROXIMANTS TO ICOSAHEDRAL AL-PD-RE
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近似二十面体 AL-PD-RE 的金属-绝缘体转变
DOI：
10.1103/physrevb.59.8347
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发表时间：
1999
影响因子：
3.7
通讯作者：
J. Hafner
中科院分区：
文献类型：
--
作者：
M. Krajčí;J. Hafner
本文计算了二十面体Al-Pd-Re合金在一系列大近似下的电子结构。对于1/1至3/2近似与高达2292个原子/细胞的电子本征态已计算自洽通过对角化的紧束缚线性muffintin轨道表示的哈密顿量。对于5/3和8/5近似，仅用实空间递归方法计算了总态密度和部分态密度。Al-Pd-Re的电子结构与其他二十面体相的电子结构不同之处在于：（i）对于某些近似物，出现半导体能隙;（ii）接近费米能级的态参与比的标度行为，表明本征态可能具有关键特征。
The electronic structure of icosahedral Al-Pd-Re alloys has been calculated for a series of large approximants. For the 1/1 to 3/2 approximants with up to 2292 atoms/cell the electronic eigenstates have been calculated self-consistently via diagonalization of the Hamiltonian in a tight-binding linear-muffin-tin orbital representation. For the 5/3 and 8/5 approximants only the total and partial densities of states have been calculated using the real-space recursion method. The electronic structure of Al-Pd-Re differs from that of other icosahedral phases by (i) the appearance of a semiconducting gap for certain approximants and (ii) by a scaling behavior of the participation ratio of the states close to the Fermi level, indicating a possibly critical character of the eigenstates.