Ab initio electronic structure of the eclipsed and staggered conformations of the kappa-(BEDT-TTF)(2)Cu[N(CN)(2)] Br organic superconductor

We investigated ab initio the electronic structure of both conformers exhibited by the kappa-(BEDT-TTF)(2)Cu[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 foun...

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Detalles Bibliográficos
Autores: Orgaz, E, Aburto, A
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2008
País:México
Institución:Universidad Nacional Autónoma de México
Repositorio:Sistema de Información de la Facultad de Ciencias, UNAM
OAI Identifier:oai:repositorio.fciencias.unam.mx:11154/964
Acceso en línea:http://hdl.handle.net/11154/964
Access Level:acceso abierto
Palabra clave:Physics, Condensed Matter
Descripción
Sumario:We investigated ab initio the electronic structure of both conformers exhibited by the kappa-(BEDT-TTF)(2)Cu[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.

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