First-principles study of the neutral molecular metal Ni(tmdt)2.
| Contribuinte(s) |
Universitat de Barcelona |
|---|---|
| Data(s) |
04/05/2010
|
| Resumo |
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. |
| Identificador | |
| Idioma(s) |
eng |
| Publicador |
The American Physical Society |
| Direitos |
(c) The American Physical Society, 2002 info:eu-repo/semantics/openAccess |
| Palavras-Chave | #Estructura electrònica #Teoria del funcional de densitat #Semiconductors #Electronic structure #Density functional theory #Semiconductors |
| Tipo |
info:eu-repo/semantics/article |
