First-principles modeling of magnetic excitations in Mn$_{12}$

Mazurenko, V. V.; Jin, Fengping; Kvashnin, Y. O.; Lichtenstein, A. I.; De Raedt, H. A.; Katsnelson, M. I.

doi:10.1103/PhysRevB.89.214422

Journal Article

FZJ-2014-04121

First-principles modeling of magnetic excitations in Mn$_{12}$

Mazurenko, V. V. (Corresponding Author) ; Kvashnin, Y. O. ; Jin, F.FZJ* ; De Raedt, H. A. ; Lichtenstein, A. I. ; Katsnelson, M. I.

2014
APS College Park, Md.

Physical review / B 89(21), 214422 (2014) [10.1103/PhysRevB.89.214422]

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Please use a persistent id in citations: http://hdl.handle.net/2128/7837 doi:10.1103/PhysRevB.89.214422

Abstract: We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. 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 108 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.

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