XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Spin states in Transition Metal Compounds
A.M. Pradipto1, R. Maurice2,3, A. Rudavskyi1,
Nathalie Guihéry2, C. de Graaf 1,3,4 C. Sousa5, and R. Broer1

1Zernike Institute for Advanced Materials, University of Groningen, The Netherlands
2Laboratoire de Chimie et Physique Quantiques, Université de Toulouse 3, France
3Departament de Quimica Fisica i Inorganica, Universitat Rovira i Virgili, Tarragona, Spain
4Institucio Catalana de Recerca i Estudis Avancats (ICREA), Barcelona, Spain
5Dept. Quımica Fisica, Universitat de Barcelona, Spain
Many transition metal compounds show technological useful properties like temperature dependent magnetism or multiferroicity. These properties are in many cases sensitive to external stimuli and believed to be connected to local distortions in the material. In some cases different electronic states seem to co-exist
It is a challenge to analyze the competing mechanisms that determine such intriguing properties. The properties are in many cases intimately connected to the open shell character of the transition metals that are present in the materials. Also, spin-orbit coupling often plays an important role. Advanced wave function based quantum chemical methods are therefore well suited to study the materials. We use embedded cluster models in which only a small part of the materials is represented in detail. We compare our results with periodic models that lead to band theory.
Our approach [1] will be illustrated with a current study of the magnetic interactions of cupric oxide, CuO. which is a good candidate in the search of high temperature magneto-electric multiferroics. In a second example we investigate the mechanisms involved in the optical control of the magnetic properties of Fe(II) based spin crossover compounds.

[1] R. Maurice, A.M. Pradipto, N. Guihery, R. Broer, C. de Graaf, J. Chem. Theory Comput. 2010, 6, 3092-3101.


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