First-principles study of the neutral molecular metal Ni(tmdt)2.
First-principles study of the neutral molecular metal Ni(tmdt)2.
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中性分子金属Ni(tmdt)2的第一性原理研究。
DOI：
10.1103/physrevb.65.081104
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发表时间：
2002
影响因子：
3.7
通讯作者：
E. Canadell
中科院分区：
文献类型：
--
作者：
C. Rovira;J. Novoa;J. Mozos;P. Ordejón;E. Canadell
迄今为止，唯一得到充分表征的中性分子金属分子固体Ni(tmdt) 2 的电子结构已通过第一性原理密度泛函计算进行了研究。结果表明，这些计算正确地描述了此类分子导体的金属与半导体行为。研究了导致金属特性和相关费米面的能带重叠的起源。
The electronic structure of the molecular solid Ni(tmdt) 2, the only well characterized neutral molecular metal to date, has been studied by means of first-principles density functional calculations. It is shown that these calculations correctly describe the metallic vs semiconducting behavior of molecular conductors of this type. The origin of the band overlap leading to the metallic character and the associated Fermi surfaces has been studied.