First principles approach to the electronic structure, magnetic anisotropy and 
spin relaxation in mononuclear 3d-transition metal single molecule magnets

Atanasov, Mihail; Aravena, Daniel; Suturina, Elizaveta; Bill, Eckhard; Maganas, Dimitrios; Neese, Frank

doi:10.1016/j.ccr.2014.10.015

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First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets

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Atanasov, Mihail
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;
Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences;

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Aravena, Daniel
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Suturina, Elizaveta
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;
Novosibirsk State University;

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Bill, Eckhard
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Maganas, Dimitrios
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Neese, Frank
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Citation

Atanasov, M., Aravena, D., Suturina, E., Bill, E., Maganas, D., & Neese, F. (2015). First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets. Coordination Chemistry Reviews, 289-290, 177-214. doi:10.1016/j.ccr.2014.10.015.

Cite as: https://hdl.handle.net/21.11116/0000-0007-897A-6

Abstract

In this review, a self-contained (although brief) introduction to electronic structure calculations for single molecule magnet (SMM) properties is provided in conjunction with several contemporary case studies on diverse mononuclear 3d-transition metal complexes. The adequacy of density functional and wavefunction based theories for the prediction and interpretation of magnetic properties is addressed. Furthermore, the connection between calculations and experimental properties is discussed in some detail, in particular with respect to the derivation of spin-Hamiltonian parameters. In addition, we present an outline of the most important features of the most commonly employed quasi-classical spin relaxation model. The presented case studies include Fe, Co and Ni complexes with orbitally degenerate and non-degenerate ground states. The focus is on establishing magneto-structural correlations on both, a qualitative and quantitative level.