%0 Journal Article
%A Mazurenko, V. V.
%A Kvashnin, Y. O.
%A Jin, Fengping
%A De Raedt, H. A.
%A Lichtenstein, A. I.
%A Katsnelson, M. I.
%T First-principles modeling of magnetic excitations in Mn$_{12}$
%J Physical review / B
%V 89
%N 21
%@ 1098-0121
%C College Park, Md.
%I APS
%M FZJ-2014-04121
%P 214422
%D 2014
%X 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000338282300005
%R 10.1103/PhysRevB.89.214422
%U https://juser.fz-juelich.de/record/154878