Published in
American Physical Society, Physical Review B (Condensed Matter), 8(65)
DOI: 10.1103/physrevb.65.081104
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First-principles study of the neutral molecular metalNi(tmdt)2
,
Juan J. Novoa,
José-Luís Mozos,
Pablo Ordejón ,
Enric Canadell
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Abstract
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.