Ab initio electronic structure of the eclipsed and staggered conformations of the κ−(BEDT-TTF)2Cu[N(CN)2]Br organic superconductor
Andrea Aburto, Emilio Orgaz
DOI 10.1103/PhysRevB.78.113104 · Physical Review B
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Abstract
We investigated ab initio the electronic structure of both conformers exhibited by the κ−(BEDT-TTF)2Cu[N(CN)2]Br organic superconductor at ambient as well as low temperatures. We found that the eclipsed structure is approximatively 0.35 eV/formula more stable than the staggered one. We found that two energy barriers separate both structures: one consistent with the experimental values close to 2000–2600 K. A second energy barrier, for the reversed process and close to 20 K, could explain the ethylene group freezing found at low temperatures.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| (BEDT-TTF)2Cu[N(CN)2]Br Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 11.6 | Pressure not reported | unknown |
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