Files

517098.pdf (141.79 KB)

Document type

Article

Version

Published version

Publication date

2002

All rights reserved

Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/10818

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

Journal Title

Authors

Director/Tutor

Journal ISSN

Volume Title

Related resource

http://dx.doi.org/10.1103/PhysRevB.65.081104

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.

Subject

Estructura electrònica, Teoria del funcional de densitat, Semiconductors

Subject (English)

Electronic structure, Density functional theory, Semiconductors

Citation

Collections

Articles publicats en revistes (Ciència dels Materials i Química Física)

Citation

ROVIRA I VIRGILI, Carme, et al. First-principles study of the neutral molecular metal Ni(tmdt)2. Physical Review B. 2002. Vol. 65, num. 8, pags. 081104-1-081104-4. ISSN 0163-1829. [consulted: 10 of June of 2026]. Available at: https://hdl.handle.net/2445/10818

Export metadata

JSON - METS

Share record