Title:
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Coherent tunnelling in Cu2+- and Ag2+-doped MgO and CaO: Cu2+ explored through ab initio calculations
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Author:
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García-Fernández, P.; Sousa Romero, Carmen; Aramburu, J. A.; Barriuso, M. T.; Moreno Sereno, Mauricio
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Other authors:
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Universitat de Barcelona |
Abstract:
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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. |
Subject(s):
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-Materials -Estructura electrònica -Materials -Electronic structure |
Rights:
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(c) The American Physical Society, 2005
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Document type:
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Article Article - Published version |
Published by:
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The American Physical Society
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