FIRST-PRINCIPLES CALCULATION OF THE ELECTRONIC AND OPTICAL-PROPERTIESOF THE ORGANIC SUPERCONDUCTOR KAPPA-(BEDT-TTF)(2)CU(NCS)(2)

Citation
Yn. Xu et al., FIRST-PRINCIPLES CALCULATION OF THE ELECTRONIC AND OPTICAL-PROPERTIESOF THE ORGANIC SUPERCONDUCTOR KAPPA-(BEDT-TTF)(2)CU(NCS)(2), Physical review. B, Condensed matter, 52(17), 1995, pp. 12946-12950
Citations number
32
Categorie Soggetti
Physics, Condensed Matter
ISSN journal
01631829
Volume
52
Issue
17
Year of publication
1995
Pages
12946 - 12950
Database
ISI
SICI code
0163-1829(1995)52:17<12946:FCOTEA>2.0.ZU;2-H
Abstract
The electronic structure and the optical properties of the organic sup erconductor kappa-(BEDT-TTF)(2)Cu(NCS)(2) are fully elucidated by mean s of first-principles self-consistent local-density calculation. The b and effective masses on the Fermi surfaces are found to be m(alpha)(b) =1.77 m and m(beta)(b)*=3.50 m, and the density of state at the Fermi level is 12.8/eV cell. These results are quite different from the exi sting calculations based on semiempirical methods, and are in much bet ter agreement with experiments. Remarkable similarities in the electro nic structure between the organic superconductors and the alkali-doped fullerene superconductors are pointed out and the implications discus sed.