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Title: | Coherent tunnelling in Cu2+- and Ag2+-doped MgO and CaO: Cu2+ explored through ab initio calculations |
Author: | García-Fernández, P. Sousa Romero, Carmen Aramburu, J. A. Barriuso, M. T. Moreno Sereno, Mauricio |
Keywords: | Materials Estructura electrònica Materials Electronic structure |
Issue Date: | 2005 |
Publisher: | The American Physical Society |
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. |
Note: | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.72.155107 |
It is part of: | Physical Review B, 2005, vol. 72, núm. 15. p. 155107-1-155107-15 |
URI: | http://hdl.handle.net/2445/10824 |
Related resource: | http://dx.doi.org/10.1103/PhysRevB.72.155107 |
ISSN: | 0163-1829 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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