dc.contributor.author |
Castro, JJ |
|
dc.contributor.author |
Calles, A |
|
dc.contributor.author |
Soto, JR |
|
dc.contributor.author |
Yépez, E |
|
dc.date.accessioned |
2011-01-22T10:26:39Z |
|
dc.date.available |
2011-01-22T10:26:39Z |
|
dc.date.issued |
2004 |
|
dc.identifier.issn |
0217-9792 |
|
dc.identifier.uri |
http://hdl.handle.net/11154/1602 |
|
dc.description.abstract |
We present a density functional theory (DFT) calculation in the generalized gradient approximation to study the possibility for the existence of Jahn-Teller (JT) or pseudo Jahn-Teller (PJT) type local distortions in the La-Ba-Cu-O superconducting system. We performed the calculation and correspondingly group theory classification of the electronic ground state of the CuO6-10 elongated octahedra cluster, immersed in a background simulating the superconductor. Part of the motivation to do this study is that the origin of the apical deformation of the CuO6-10 cluster is not due to a pure JT effect, having therefore a non a priori condition to remove the degeneracy of the electronic ground state of the parent regular octahedron. We present a comparative analysis of the symmetry classified electron spectrum with previously reported results using unrestricted Hartree-Fock calculations (UHF). Both the DFT and UHF calculations produced a non-degenerate electronic ground state, not having therefore the necessary condition for a pure JT effect. However, the appearance of a degenerate E-g state near to the highest occupied molecular orbital in the DFT calculation, suggests the possibility for a PJT effect responsible for a local distortion of the oxidized CuO6-9 cluster. |
en_US |
dc.language.iso |
en |
en_US |
dc.title |
Density functional electronic spectrum of the CuO6-10 cluster and possible local Jahn-Teller distortions in the La-Ba-Cu-O superconductor |
en_US |
dc.type |
Article |
en_US |
dc.identifier.idprometeo |
1759 |
|
dc.source.novolpages |
18(13):1937-1949 |
|
dc.subject.wos |
Physics, Applied |
|
dc.subject.wos |
Physics, Condensed Matter |
|
dc.subject.wos |
Physics, Mathematical |
|
dc.description.index |
WoS: SCI, SSCI o AHCI |
|
dc.subject.keywords |
cuprates superconductors |
|
dc.subject.keywords |
density functional theory |
|
dc.subject.keywords |
Jahn-Teller effect |
|
dc.relation.journal |
International Journal of Modern Physics B |
|