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http://hdl.handle.net/2445/10824
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DC Field | Value | Language |
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dc.contributor.author | García-Fernández, P. | cat |
dc.contributor.author | Sousa Romero, Carmen | cat |
dc.contributor.author | Aramburu, J. A. | cat |
dc.contributor.author | Barriuso, M. T. | cat |
dc.contributor.author | Moreno Sereno, Mauricio | cat |
dc.date.accessioned | 2010-01-22T13:12:45Z | - |
dc.date.available | 2010-01-22T13:12:45Z | - |
dc.date.issued | 2005 | cat |
dc.identifier.issn | 0163-1829 | cat |
dc.identifier.uri | http://hdl.handle.net/2445/10824 | - |
dc.description.abstract | The observation of coherent tunnelling in Cu2+ - and Ag2+ -doped MgO and CaO:Cu2+ was a crucial discovery in the realm of the Jahn-Teller (JT) effect. The main reasons favoring this dynamic behavior are now clarified through ab initio calculations on Cu2+ - and Ag2+ -doped cubic oxides. Small JT distortions and an unexpected low anharmonicity of the eg JT mode are behind energy barriers smaller than 25 cm-1 derived through CASPT2 calculations for Cu2+ - and Ag2+ -doped MgO and CaO:Cu2+ . The low anharmonicity is shown to come from a strong vibrational coupling of MO610- units (M=Cu,Ag) to the host lattice. The average distance between the d9 impurity and ligands is found to vary significantly on passing from MgO to SrO following to a good extent the lattice parameter. | eng |
dc.format.extent | 5 p. | cat |
dc.format.mimetype | application/pdf | cat |
dc.language.iso | eng | eng |
dc.publisher | The American Physical Society | cat |
dc.relation.isformatof | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.72.155107 | cat |
dc.relation.ispartof | Physical Review B, 2005, vol. 72, núm. 15. p. 155107-1-155107-15 | cat |
dc.relation.uri | http://dx.doi.org/10.1103/PhysRevB.72.155107 | - |
dc.rights | (c) The American Physical Society, 2005 | cat |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Materials | cat |
dc.subject.classification | Estructura electrònica | cat |
dc.subject.other | Materials | eng |
dc.subject.other | Electronic structure | eng |
dc.title | Coherent tunnelling in Cu2+- and Ag2+-doped MgO and CaO: Cu2+ explored through ab initio calculations | eng |
dc.type | info:eu-repo/semantics/article | eng |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 528090 | cat |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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528090.pdf | 126.71 kB | Adobe PDF | View/Open |
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