Record Details

Title:
First-principles modeling of magnetic excitations in $Mn_{12}$
Affiliation(s):
XFEL.EU staff, Other
Topic:
Scientific area:
Abstract:
We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet $Mn_{12}$. First, the intramolecular magnetic properties have been studied by means of first-principles density functional based methods, with local correlation effects being taken into account within the local density approximation plus $U$ (LDA+$U$) approach. Using the magnetic force theorem, we have calculated the interatomic isotropic and anisotropic exchange interactions and full tensors of single-ion anisotropy for each Mn ion. Dzyaloshinskii-Moriya (DM) interaction parameters turned out to be unusually large, reflecting a low symmetry of magnetic pairs in molecules, in comparison with bulk crystals. Based on these results we predict a distortion of ferrimagnetic ordering due to DM interactions. Further, we use an exact diagonalization approach allowing one to work with as large a Hilbert space dimension as $10^{8}$ without any particular symmetry (the case of the constructed magnetic model). Based on the computational results for the excitation spectrum, we propose a distinct interpretation of the experimental inelastic neutron scattering spectra.
Imprint:
American Physical Society, 2014
Journal Information:
Physical Review B, 89 (21), 214422 (2014)
External related publications:
Language(s):
English
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