First-principles study of the neutral molecular metal Ni(tmdt)2 -: art. no. 081104

被引：62
|
作者：
Rovira, C
Novoa, JJ
Mozos, JL
Ordejón, P
Canadell, E
机构：
[1] Univ Barcelona, Fac Quim, Dept Quim Fis, E-08028 Barcelona, Spain
[2] CSIC, Inst Ciencia Mat Barcelona, E-08193 Bellaterra, Spain
来源：
PHYSICAL REVIEW B | 2002年 / 65卷 / 08期
关键词：
D O I：
10.1103/PhysRevB.65.081104
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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.
引用
收藏
页码：1 / 4
页数：4
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