Journal Article10.1021/CR300500Z
Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians.
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Citations
•Journal Article
First-principles calculations of electronic structure and spectra of strongly correlated systems: the LDA+U method
TL;DR: In this paper, a generalization of the Local Density Approximation (LDA) method for the systems with strong Coulomb correlations is presented which gives a correct description of the Mott insulators.
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A Polynuclear Lanthanide Single-Molecule Magnet with a Record
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- 01 Jan 2009
TL;DR: The magnet-like behavior can be observed by slow relaxation of the magnetization below the blocking temperature as mentioned in this paper, and this assumption has formed the basis for the understanding of the origin of the anisotropic barrier.
495
First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets
Mihail Atanasov,Mihail Atanasov,Daniel Aravena,Elizaveta A. Suturina,Elizaveta A. Suturina,Eckhard Bill,Dimitrios Maganas,Frank Neese +7 more
TL;DR: In this paper, a self-contained introduction to electronic structure calculations for single molecule magnet properties is provided in conjunction with several contemporary case studies on diverse mononuclear 3d-transition metal complexes.
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Molecular magnetism, quo vadis? A historical perspective from a coordination chemist viewpoint☆
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TL;DR: Molecular magnetism has travelled a long way from the pioneering studies on electron exchange and double exchange or spin crossover and valence tautomerism in small oligonuclear complexes, from mono-to di-and tetranuclear species, to the current investigations about magnetic anisotropy and spin dynamics or quantum coherence of simple mono- or large polynuclear complexes.
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Do Diradicals Behave like Radicals
TL;DR: This review sets out to understand the reactivity of diradicals and how that may differ from monoradicals, and examines activation energies of prototypical radical reactions for representative organic diradICALs and diradicaloids in their two lowest spin states.
299
References
Towards molecular spintronics.
Alexandre Reily Rocha,Víctor M. García-Suárez,Steve W. D. Bailey,Colin J. Lambert,Jaime Ferrer,Stefano Sanvito +5 more
TL;DR: It is demonstrated theoretically that organic spin valves, obtained by sandwiching an organic molecule between magnetic contacts, can show a large bias-dependent magnetoresistance and that this can be engineered by an appropriate choice of molecules and anchoring groups.
Coexistence of ferromagnetism and metallic conductivity in a molecule-based layered compound
Eugenio Coronado,José Ramón Galán-Mascarós,José Ramón Galán-Mascarós,Carlos J. Gómez-García,Vladimir Laukhin,Vladimir Laukhin +5 more
TL;DR: The synthesis of single crystals formed by infinite sheets of this magnetic coordination polymer interleaved with layers of conducting BEDT-TTF cations are reported, and it is shown that this molecule-based compound displays ferromagnetism and metallic conductivity.
1.3K
Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions
TL;DR: In this article, the effect of configuration interaction by a Rayleigh-Schrodinger perturbation expansion when starting from a multiconfigurational wave function is calculated, and a barycentric defintion of H0 is proposed to ensure the cancellation of common diagrams in the calculated transition energies.
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