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

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

Research output: Contribution to journalReview articlepeer-review

161 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)177-214
Number of pages38
JournalCoordination Chemistry Reviews
Volume289-290
Issue number1
DOIs
Publication statusPublished - 15 Apr 2015

Keywords

  • Ab initio calculations
  • Ab initio ligand field
  • Magnetic relaxation
  • Magneto-structural correlations
  • Single molecule magnets
  • Transition metals

ASJC Scopus subject areas

  • Chemistry(all)

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