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Title: First-principles study of the neutral molecular metal Ni(tmdt)2.
Author: Rovira i Virgili, Carme
Novoa Vide, Juan J.
Mozos Liz, José Luis de los
Ordejón, Pablo
Canadell, Enric, 1950-
Keywords: Estructura electrònica
Teoria del funcional de densitat
Electronic structure
Density functional theory
Issue Date: 2002
Publisher: The American Physical Society
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.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 2002, vol. 65, núm. 8, p. 081104-1-081104-4
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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