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http://hdl.handle.net/2445/10818| 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 Semiconductors Electronic structure Density functional theory Semiconductors |
| 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 http://dx.doi.org/10.1103/PhysRevB.65.081104 |
| It is part of: | Physical Review B, 2002, vol. 65, núm. 8, p. 081104-1-081104-4 |
| URI: | http://hdl.handle.net/2445/10818 |
| Related resource: | http://dx.doi.org/10.1103/PhysRevB.65.081104 |
| ISSN: | 0163-1829 |
| Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| 517098.pdf | 141.79 kB | Adobe PDF | View/Open |
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