Abstract
The observation of coherent tunnelling in - and -doped MgO and 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 - and -doped cubic oxides. Small JT distortions and an unexpected low anharmonicity of the JT mode are behind energy barriers smaller than derived through CASPT2 calculations for - and -doped MgO and . The low anharmonicity is shown to come from a strong vibrational coupling of to the host lattice. The average distance between the impurity and ligands is found to vary significantly on passing from MgO to SrO following to a good extent the lattice parameter.
- Received 28 July 2005
DOI:https://doi.org/10.1103/PhysRevB.72.155107
©2005 American Physical Society