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Instabilities in Doped Materials Driven by Pseudo Jahn–Teller Mechanisms

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The Jahn-Teller Effect

Part of the book series: Springer Series in Chemical Physics ((CHEMICAL,volume 97))

Abstract

Substitution of a host lattice ion by an impurity can produce a spontaneous instability lowering the initial local symmetry of the site. In some cases the impurity remains on-centre and the distortion only involves the motion of the nearest ions while in other cases the impurity moves off-centre along particular directions of the lattice. In this article experimental and theoretical work on spontaneous instabilities of impurities in ionic solids driven by pseudo Jahn–Teller vibronic coupling mechanisms is reviewed. Particular attention is paid to the results of density functional theory calculations addressed to understand the microscopic origin of the instability and also to quantify the involved distortion. Particularly, we aim to help to overcome a paradigm taken root among many researchers of physics and chemistry of solids: that the instabilities of atoms and ions in pure and doped solids are due to difference of atomic sizes. On the contrary, we present a great quantity of experimental evidences and theoretical results showing that it is an effect of the vibronic coupling.

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Acknowledgements

Partial support by the Spanish Ministerio de Ciencia y Tecnología under Project No. FIS2006–02261 is acknowledged.

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Authors and Affiliations

  1. Departamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, 39005, Santander, Spain

    P. Garcı́a-Fernández, A. Trueba, M. Moreno & J. A. Aramburu

  2. Departamento de Física de Materiales, Facultad de Químicas, Universidad del País Vasco, 20018, San Sebastián, Spain

    J. M. Garcı́a-Lastra

  3. Departamento de Física Moderna, Universidad de Cantabria, 39005, Santander, Spain

    M. T. Barriuso

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  1. P. Garcı́a-Fernández
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  1. LS für Theoretische Chemie, Universität Heidelberg, Im Neuenheimer Feld 229, Heidelberg, 69120, Germany

    Horst Köppel

  2. Dept. Chemistry, Johns Hopkins University, Baltimore, 21218, U.S.A.

    David R. Yarkony

  3. MPI für Festkörperforschung, Heisenbergstr. 1, Stuttgart, 70569, Germany

    Heinz Barentzen

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Garcı́a-Fernández, P., Trueba, A., Garcı́a-Lastra, J.M., Barriuso, M.T., Moreno, M., Aramburu, J.A. (2009). Instabilities in Doped Materials Driven by Pseudo Jahn–Teller Mechanisms. In: Köppel, H., Yarkony, D., Barentzen, H. (eds) The Jahn-Teller Effect. Springer Series in Chemical Physics, vol 97. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-03432-9_14

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