Conduction properties of the organic superconductorκ−(BEDT−TT

The organic superconductor $\ensuremath{\kappa}\ensuremath{-}{(\mathrm{B}\mathrm{E}\mathrm{D}\mathrm{T}\ensuremath{-}\mathrm{T}\mathrm{T}\mathrm{F})}_{2}{\mathrm{Cu}(\mathrm{NCS})}_{2}$ (with ${T}_{c}=10.4\mathrm{K}$) possesses a number of puzzling electronic properties, including the temperature dependence of resistivity, magnetic susceptibility, and Hall coefficient. To provide a basis for understanding these properties, we carried out band calculations using the two-dimensional Hubbard model with the unrestricted-Hartree-Fock theory. The electron transfer hopping interactions are from ab initio calculations. For a Hubbard parameter of ${U}_{\mathrm{Coul}}\mathrm{\ensuremath{\sim}}0.6775\mathrm{}\mathrm{eV},$ the calculated results give good agreement with Shubnikov-de Haas and magnetic breakdown experiments. The calculations lead to a two-band semimetal with a momentum gap separating the electron and hole bands. The anomalous experimental observations are explained in terms of BEDT-TTF related phonons coupling these two bands. These results also provide a framework for describing the conduction properties of similar BEDT-TTF crystals. This approach should also be useful for other organic conductors.