First-Principles Study of the Electronic Structure of NaxHyC60.
First-Principles Study of the Electronic Structure of NaxHyC60.
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NaxHyC60 电子结构的第一性原理研究。
DOI：
10.1143/jpsj.67.2802
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发表时间：
1998
影响因子：
1.7
通讯作者：
H. Inokuchi
中科院分区：
文献类型：
--
作者：
Shugo Suzuki;K. Nakao;K. Imaeda;C. Nakano;H. Inokuchi
我们从理论上研究了一种新的C60基超导体NaxHyC60的电子结构，其中x∼3.6和y∼1使人们能够确定两种可能的相Na3HC 60和Na4HC 60中的哪一种对超导电性是重要的。用第一性原理计算研究了这两个相的电子结构，发现它们之间的电子结构有显著的差异，特别是在态密度和23Na的核-四极相互作用方面。我们建议这些量可以作为识别的标准。
We investigated theoretically the electronic structure of a new C 60 based superconductor, Na x H y C 60 where x ∼3.6 and y ∼1, to provide criteria that enable one to identify which of two possible phases, Na 3 HC 60 and Na 4 HC 60 , is important to the superconductivity. Studying these two phases by using the first-principles calculations, we found remarkable differences in the electronic structures between them, especially in the partial densities of states and the nuclear-quadrupole interaction of 23 Na. We propose that these quantities can work as the criteria for the identification.