Conduction properties of the organic superconductor κ−(BEDT−TTF)2Cu(NCS)2 based on Hubbard–unrestricted-Hartree-Fock band calculations
Ersan Demiralp, William A. Goddard, III
DOI 10.1103/PhysRevB.56.11907 · Physical Review B
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Abstract
The organic superconductor κ−(BEDT−TTF)2Cu(NCS)2 (with Tc=10.4K) 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 UCoul∼0.6775eV, 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.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| (BEDT-TTF)2Cu(NCS)2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 10.4 | Pressure unresolved | unknown |
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