First-principles modeling of magnetic excitations in Mn sub(12)

We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn sub(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 wit...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2014-06, Vol.89 (21)
Main Authors: Mazurenko, V V, Kvashnin, Y O, Jin, Fengping, De Raedt, H A, Lichtenstein, A I, Katsnelson, M I
Format: Article
Language:English
Subjects:
Anisotropy
Condensed matter
Density
Hilbert space
Magnetic properties
Mathematical analysis
Mathematical models
Order disorder
Symmetry
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Summary:We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn sub(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 super(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.
ISSN:1098-0121
1550-235X