Abstract
The detailed electronic structures of several materials of organic solids, (,-DCNQIM, were studied with the first-principles method based on the local-density approximation supplemented by the generalized gradient approximation. The present calculations account well for the qualitative differences in the electronic properties produced by different metal cations (M=Li, Ag, and Cu). Unique aspects of the systems with ==I are also explained based on the present calculations. The very small hole Fermi surface observed by the de Haas–van Alphen measurement for (DMe-DCNQICu was well reproduced by the calculation with the observed crystal structure. © 1996 The American Physical Society.
- Received 16 February 1996
DOI:https://doi.org/10.1103/PhysRevB.54.10452
©1996 American Physical Society