Berlin 2018 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 33: Biomedical and molecular magnetism
MA 33.3: Vortrag
Mittwoch, 14. März 2018, 15:30–15:45, H 1012
spin-reversal energy barriers of 305 K for Fe2+ d6 ions with linear ligand coordination — •Ziba Zangenehpourzadeh1, Lei Xu1, Ravi Yadav1, Stanislav Avdoshenko1, Jeroen van den Brink1, Anton Jesche2, and Liviu Hozoi1 — 1IFW Dresden, Helmholtzstr. 20, 01069 Dresden, Germany — 2Center for Electronic Correlations and Magnetism, Augsburg University, 86135 Augsburg, Germany
A remarkably large magnetic anisotropy energy of 305 K is computed by quantum chemistry methods for divalent Fe2+ d6 substitutes at Li-ion sites with D6h point-group symmetry within the solid-state matrix of Li3N. This is similar to values calculated by the same approach and confirmed experimentally for linearly coordinated monovalent Fe1+ d7 species, among the largest so far in the research area of single-molecule magnets. Our ab initio results therefore mark a new exploration path in the search for superior single-molecule magnets, rooted in the dxy1.5 dx2−y21.5 dz21 dyz1 dzx1 configuration of d6 transition-metal ions with linear nearest-neighbor coordination. This d6 axial anisotropy may be kept robust even for symmetries lower than D6h, provided the ligand and farther-neighbor environment is engineered such that the dxy1.5 dx2−y21.5 dz21 dyz1 dzx1 – dxy1 dx2−y21 dz22 dyz1 dzx1 splitting remains large enough[1].
[1] Nanoscale 9, 10596 (2017).