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
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.