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APS » Journals » Phys. Rev. B » Volume 65 » Issue 8
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Phys. Rev. B 65, 081104(R) (2002) [4 pages]

First-principles study of the neutral molecular metal Ni(tmdt)2

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Carme Rovira and Juan J. Novoa
Departament de Química Física, Facultat de Química, Universitat de Barcelona, Martí i Franquès 1, E-08028 Barcelona, Spain

José-Luís Mozos, Pablo Ordejón, and Enric Canadell*
Institut de Ciència de Materials de Barcelona (CSIC), Campus de la UAB, E-08193 Bellaterra, Spain

Received 16 October 2001; published 6 February 2002

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.

© 2002 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.65.081104
DOI:
10.1103/PhysRevB.65.081104
PACS:
71.20.-b, 71.18.+y

*Electronic address: canadell@icmab.es

 
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