dc.contributor.author |
Orgaz, E |
|
dc.contributor.author |
Aburto, A |
|
dc.date.accessioned |
2011-01-22T10:25:58Z |
|
dc.date.available |
2011-01-22T10:25:58Z |
|
dc.date.issued |
2008 |
|
dc.identifier.issn |
1098-0121 |
|
dc.identifier.uri |
http://hdl.handle.net/11154/964 |
|
dc.description.abstract |
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. |
en_US |
dc.language.iso |
en |
en_US |
dc.title |
Ab initio electronic structure of the eclipsed and staggered conformations of the kappa-(BEDT-TTF)(2)Cu[N(CN)(2)] Br organic superconductor |
en_US |
dc.type |
Article |
en_US |
dc.identifier.idprometeo |
768 |
|
dc.identifier.doi |
10.1103/PhysRevB.78.113104 |
|
dc.source.novolpages |
78(11) |
|
dc.subject.wos |
Physics, Condensed Matter |
|
dc.description.index |
WoS: SCI, SSCI o AHCI |
|
dc.relation.journal |
Physical Review B |
|