TY  - JOUR
AU  - Mazurenko, V. V.
AU  - Kvashnin, Y. O.
AU  - Jin, Fengping
AU  - De Raedt, H. A.
AU  - Lichtenstein, A. I.
AU  - Katsnelson, M. I.
TI  - First-principles modeling of magnetic excitations in Mn$_{12}$
JO  - Physical review / B
VL  - 89
IS  - 21
SN  - 1098-0121
CY  - College Park, Md.
PB  - APS
M1  - FZJ-2014-04121
SP  - 214422
PY  - 2014
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000338282300005
DO  - DOI:10.1103/PhysRevB.89.214422
UR  - https://juser.fz-juelich.de/record/154878
ER  -